(1s,5s)-3,7-bis(1H-indole-3-carbonyl)-1,5-dimethyl-3,7-diazabicyclo[3.3.1]nonan-9-ol

• ChemBase编号: 222640
• 分子式: C27H28N4O3
• 平均质量: 456.53622
• 单一同位素质量: 456.21614078
• SMILES: c1(C(=O)N2C[C@@]3(C([C@](C2)(CN(C(=O)c2c[nH]c4c2cccc4)C3)C)O)C)c[nH]c2c1cccc2
• Canonical SMILES: OC1[C@]2(C)CN(C[C@@]1(C)CN(C2)C(=O)c1c[nH]c2c1cccc2)C(=O)c1c[nH]c2c1cccc2
• InChI: InChI=1S/C27H28N4O3/c1-26-13-30(23(32)19-11-28-21-9-5-3-7-17(19)21)15-27(2,25(26)34)16-31(14-26)24(33)20-12-29-22-10-6-4-8-18(20)22/h3-12,25,28-29,34H,13-16H2,1-2H3/t25?,26-,27+
• InChIKey: XDSMUWUCHCAHAV-COZMKHHLSA-N

名称和登记号

名称

• IUPAC标准名: (1s,5s)-3,7-bis(1H-indole-3-carbonyl)-1,5-dimethyl-3,7-diazabicyclo[3.3.1]nonan-9-ol
• IUPAC传统名: (1R,5S)-3,7-bis(1H-indole-3-carbonyl)-1,5-dimethyl-3,7-diazabicyclo[3.3.1]nonan-9-ol

登记号

• PubChem SID: 164278550
• PubChem CID: 39378328

理论计算性质

• Acid pKa: 13.033463
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 2.4770122
• LogD (pH = 7.4): 2.477021
• Log P: 2.4770222
• 摩尔折射率: 130.3023 cm^3
• 极化性: 51.755047 Å^3
• 极化表面积: 92.43 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds