(1S,6R)-9-(1,4-dimethyl-1H-indole-2-carbonyl)-3,9-diazabicyclo[4.2.1]nonane

• ChemBase编号: 766787
• 分子式: C18H23N3O
• 平均质量: 297.39472
• 单一同位素质量: 297.18411237
• SMILES: c1(C(=O)N2[C@@H]3CC[C@H]2CNCC3)n(c2c(c1)c(ccc2)C)C
• Canonical SMILES: O=C(c1cc2c(n1C)cccc2C)N1[C@H]2CCNC[C@@H]1CC2
• InChI: InChI=1S/C18H23N3O/c1-12-4-3-5-16-15(12)10-17(20(16)2)18(22)21-13-6-7-14(21)11-19-9-8-13/h3-5,10,13-14,19H,6-9,11H2,1-2H3/t13-,14+/m1/s1
• InChIKey: WRMJIAKSUHANIZ-KGLIPLIRSA-N

名称和登记号

名称

• IUPAC标准名: (1S,6R)-9-(1,4-dimethyl-1H-indole-2-carbonyl)-3,9-diazabicyclo[4.2.1]nonane
• IUPAC传统名: (1S,6R)-9-(1,4-dimethylindole-2-carbonyl)-3,9-diazabicyclo[4.2.1]nonane
• 别名: (1S*,6R*)-9-[(1,4-dimethyl-1H-indol-2-yl)carbonyl]-3,9-diazabicyclo[4.2.1]nonane

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -0.8505911
• LogD (pH = 7.4): 0.7469171
• Log P: 2.0764618
• 摩尔折射率: 88.3339 cm^3
• 极化性: 34.87567 Å^3
• 极化表面积: 37.27 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 1.11
• LOG S: -2.32
• 极化表面积: 37.27 Å^2
• 可自由旋转的化学键: 1