(2S)-9-(2-ethoxy-3-methoxyphenyl)-2-methyl-4-pentyl-4,7,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),11,13,15-tetraene-3,6-dione

• ChemBase编号: 208986
• 分子式: C29H35N3O4
• 平均质量: 489.6059
• 单一同位素质量: 489.26275662
• SMILES: [C@]12(c3c(C(CN1C(=O)CN(C2=O)CCCCC)c1c(c(OC)ccc1)OCC)c1c([nH]3)cccc1)C
• Canonical SMILES: CCCCCN1CC(=O)N2[C@@](C1=O)(C)c1[nH]c3c(c1C(C2)c1cccc(c1OCC)OC)cccc3
• InChI: InChI=1S/C29H35N3O4/c1-5-7-10-16-31-18-24(33)32-17-21(19-13-11-15-23(35-4)26(19)36-6-2)25-20-12-8-9-14-22(20)30-27(25)29(32,3)28(31)34/h8-9,11-15,21,30H,5-7,10,16-18H2,1-4H3/t21?,29-/m0/s1
• InChIKey: GRCYRCSURMEMJU-TXMUIZFDSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-9-(2-ethoxy-3-methoxyphenyl)-2-methyl-4-pentyl-4,7,17-triazatetracyclo[8.7.0.0^2,^7.0^1^1,^1^6]heptadeca-1(10),11,13,15-tetraene-3,6-dione
• IUPAC传统名: (2S)-9-(2-ethoxy-3-methoxyphenyl)-2-methyl-4-pentyl-4,7,17-triazatetracyclo[8.7.0.0^2,^7.0^1^1,^1^6]heptadeca-1(10),11,13,15-tetraene-3,6-dione

登记号

• PubChem SID: 164264896
• PubChem CID: 16402534

理论计算性质

• Acid pKa: 14.901115
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.9733424
• LogD (pH = 7.4): 3.9733424
• Log P: 3.9733424
• 摩尔折射率: 139.4614 cm^3
• 极化性: 55.052986 Å^3
• 极化表面积: 74.87 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

分子性质

产品相关信息

• 简要说明: Isomers
• 分类: Derivatives & analogs of Natural Compounds