(1S,5R)-6-(2,3-dimethyl-1H-indole-7-carbonyl)-3-methyl-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 701133
• 分子式: C19H25N3O
• 平均质量: 311.4213
• 单一同位素质量: 311.19976244
• SMILES: c12c(C(=O)N3[C@H]4CN(C[C@@H](C3)CC4)C)cccc2c(c([nH]1)C)C
• Canonical SMILES: CN1C[C@@H]2CC[C@H](C1)N(C2)C(=O)c1cccc2c1[nH]c(c2C)C
• InChI: InChI=1S/C19H25N3O/c1-12-13(2)20-18-16(12)5-4-6-17(18)19(23)22-10-14-7-8-15(22)11-21(3)9-14/h4-6,14-15,20H,7-11H2,1-3H3/t14-,15+/m0/s1
• InChIKey: NURSMWYJWZJKDX-LSDHHAIUSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-(2,3-dimethyl-1H-indole-7-carbonyl)-3-methyl-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-6-(2,3-dimethyl-1H-indole-7-carbonyl)-3-methyl-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-6-[(2,3-dimethyl-1H-indol-7-yl)carbonyl]-3-methyl-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• Acid pKa: 16.081291
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -0.35093385
• LogD (pH = 7.4): 1.4050325
• Log P: 2.5001886
• 摩尔折射率: 94.0787 cm^3
• 极化性: 36.7199 Å^3
• 极化表面积: 39.34 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: 1.99
• LOG S: -3.17
• 极化表面积: 39.34 Å^2
• 可自由旋转的化学键: 1