(2S)-4-(5-hydroxypentyl)-9-(3-methoxy-4-propoxyphenyl)-2-methyl-4,7,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),11,13,15-tetraene-3,6-dione

• ChemBase编号: 208292
• 分子式: C30H37N3O5
• 平均质量: 519.63188
• 单一同位素质量: 519.2733213
• SMILES: [C@]12(c3c(C(CN1C(=O)CN(C2=O)CCCCCO)c1cc(c(cc1)OCCC)OC)c1c([nH]3)cccc1)C
• Canonical SMILES: OCCCCCN1CC(=O)N2[C@@](C1=O)(C)c1[nH]c3c(c1C(C2)c1ccc(c(c1)OC)OCCC)cccc3
• InChI: InChI=1S/C30H37N3O5/c1-4-16-38-24-13-12-20(17-25(24)37-3)22-18-33-26(35)19-32(14-8-5-9-15-34)29(36)30(33,2)28-27(22)21-10-6-7-11-23(21)31-28/h6-7,10-13,17,22,31,34H,4-5,8-9,14-16,18-19H2,1-3H3/t22?,30-/m0/s1
• InChIKey: QAULIILDBSTQOG-YBJSGSKQSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-4-(5-hydroxypentyl)-9-(3-methoxy-4-propoxyphenyl)-2-methyl-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)-4-(5-hydroxypentyl)-9-(3-methoxy-4-propoxyphenyl)-2-methyl-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: 164264202
• PubChem CID: 16402177

理论计算性质

• Acid pKa: 14.902265
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.0591862
• LogD (pH = 7.4): 3.0591862
• Log P: 3.0591862
• 摩尔折射率: 145.9141 cm^3
• 极化性: 57.510414 Å^3
• 极化表面积: 95.1 Å^2
• 可自由旋转的化学键: 10
• 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