3-methyl-5-(propan-2-yl)-8-[(E)-N-{1,3,5-triazatricyclo[3.3.1.13,7]decan-7-yl}carboximidoyl]-2-[1,6,7-trihydroxy-3-methyl-5-(propan-2-yl)-8-[(E)-N-{1,3,5-triazatricyclo[3.3.1.13,7]decan-7-yl}carboximidoyl]naphthalen-2-yl]naphthalene-1,6,7-triol

• ChemBase编号: 184634
• 分子式: C44H54N8O6
• 平均质量: 790.94956
• 单一同位素质量: 790.41663149
• SMILES: c1(c2c(c(c(c1O)O)C(C)C)cc(c(c1c(c3c(c(c(c(c3cc1C)C(C)C)O)O)/C=N/[C@@]13CN4CN(CN(C4)C1)C3)O)c2O)C)/C=N/[C@]12CN3CN(CN(C3)C2)C1
• Canonical SMILES: Cc1cc2c(C(C)C)c(O)c(c(c2c(c1c1c(C)cc2c(c1O)c(/C=N/[C@]13CN4CN(C3)CN(C1)C4)c(c(c2C(C)C)O)O)O)/C=N/[C@]12CN3CN(C2)CN(C1)C3)O
• InChI: InChI=1S/C44H54N8O6/c1-23(2)31-27-7-25(5)33(39(55)35(27)29(37(53)41(31)57)9-45-43-11-47-17-48(12-43)19-49(13-43)18-47)34-26(6)8-28-32(24(3)4)42(58)38(54)30(36(28)40(34)56)10-46-44-14-50-20-51(15-44)22-52(16-44)21-50/h7-10,23-24,53-58H,11-22H2,1-6H3/b45-9+,46-10+
• InChIKey: CKEMGYSXMALKSB-OWTCMOBPSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-5-(propan-2-yl)-8-[(E)-N-{1,3,5-triazatricyclo[3.3.1.1^3,^7]decan-7-yl}carboximidoyl]-2-[1,6,7-trihydroxy-3-methyl-5-(propan-2-yl)-8-[(E)-N-{1,3,5-triazatricyclo[3.3.1.1^3,^7]decan-7-yl}carboximidoyl]naphthalen-2-yl]naphthalene-1,6,7-triol
• IUPAC传统名: 5-isopropyl-3-methyl-8-[(E)-N-{1,3,5-triazatricyclo[3.3.1.1^3,^7]decan-7-yl}carboximidoyl]-2-{1,6,7-trihydroxy-5-isopropyl-3-methyl-8-[(E)-N-{1,3,5-triazatricyclo[3.3.1.1^3,^7]decan-7-yl}carboximidoyl]naphthalen-2-yl}naphthalene-1,6,7-triol

登记号

• PubChem SID: 164240544
• PubChem CID: 71753097

理论计算性质

• Acid pKa: 8.318539
• 质子受体: 14
• 质子供体: 6
• LogD (pH = 5.5): 6.3676896
• LogD (pH = 7.4): 6.8392253
• Log P: 6.9029684
• 摩尔折射率: 225.7968 cm^3
• 极化性: 90.04411 Å^3
• 极化表面积: 165.54 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds