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

• ChemBase编号: 538428
• 分子式: C21H28N4O2
• 平均质量: 368.47262
• 单一同位素质量: 368.22122616
• SMILES: c12c(C(=O)N3[C@H]4CN(C(=O)N(C)C)C[C@@H](C3)CC4)cccc2c(c([nH]1)C)C
• Canonical SMILES: CN(C(=O)N1C[C@@H]2CC[C@H](C1)N(C2)C(=O)c1cccc2c1[nH]c(c2C)C)C
• InChI: InChI=1S/C21H28N4O2/c1-13-14(2)22-19-17(13)6-5-7-18(19)20(26)25-11-15-8-9-16(25)12-24(10-15)21(27)23(3)4/h5-7,15-16,22H,8-12H2,1-4H3/t15-,16+/m0/s1
• InChIKey: RHUOGQFWMQETJV-JKSUJKDBSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.08128
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.8408891
• LogD (pH = 7.4): 1.8408896
• Log P: 1.8408896
• 摩尔折射率: 106.82 cm^3
• 极化性: 41.193783 Å^3
• 极化表面积: 59.65 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: 1.85
• LOG S: -3.47
• 极化表面积: 59.65 Å^2
• 可自由旋转的化学键: 1