(1S,5R)-3-(1H-indole-3-carbonyl)-1,5-dimethyl-7-(propan-2-yl)-3,7-diazabicyclo[3.3.1]nonan-9-ol

• ChemBase编号: 222661
• 分子式: C21H29N3O2
• 平均质量: 355.47386
• 单一同位素质量: 355.22597718
• SMILES: c1(C(=O)N2C[C@@]3(C([C@](C2)(CN(C3)C(C)C)C)O)C)c[nH]c2c1cccc2
• Canonical SMILES: CC(N1C[C@]2(C)CN(C[C@](C1)(C2O)C)C(=O)c1c[nH]c2c1cccc2)C
• InChI: InChI=1S/C21H29N3O2/c1-14(2)23-10-20(3)12-24(13-21(4,11-23)19(20)26)18(25)16-9-22-17-8-6-5-7-15(16)17/h5-9,14,19,22,26H,10-13H2,1-4H3/t19?,20-,21+
• InChIKey: HTTGYFDOLYVTKZ-SEJPIABJSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-(1H-indole-3-carbonyl)-1,5-dimethyl-7-(propan-2-yl)-3,7-diazabicyclo[3.3.1]nonan-9-ol
• IUPAC传统名: (1S,5R)-3-(1H-indole-3-carbonyl)-7-isopropyl-1,5-dimethyl-3,7-diazabicyclo[3.3.1]nonan-9-ol

登记号

• PubChem SID: 164278571
• PubChem CID: 39378360

理论计算性质

• Acid pKa: 13.303895
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.98247737
• LogD (pH = 7.4): 0.71045345
• Log P: 2.0705743
• 摩尔折射率: 103.4415 cm^3
• 极化性: 41.16899 Å^3
• 极化表面积: 59.57 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