(1R,5R)-N,N-dimethyl-6-[2-(1-methyl-1H-indol-3-yl)acetyl]-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide

• ChemBase编号: 785368
• 分子式: C21H28N4O2
• 平均质量: 368.47262
• 单一同位素质量: 368.22122616
• SMILES: N1(C(=O)N(C)C)C[C@@H]2N(C(=O)Cc3cn(c4c3cccc4)C)C[C@H](C1)CC2
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)C(=O)N(C)C)Cc1cn(c2c1cccc2)C
• InChI: InChI=1S/C21H28N4O2/c1-22(2)21(27)24-11-15-8-9-17(14-24)25(12-15)20(26)10-16-13-23(3)19-7-5-4-6-18(16)19/h4-7,13,15,17H,8-12,14H2,1-3H3/t15-,17+/m0/s1
• InChIKey: YHZZBZLHMQFLPX-DOTOQJQBSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.3317478
• LogD (pH = 7.4): 1.3317484
• Log P: 1.3317484
• 摩尔折射率: 105.5772 cm^3
• 极化性: 41.481667 Å^3
• 极化表面积: 48.79 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 2.33
• LOG S: -3.88
• 极化表面积: 48.79 Å^2
• 可自由旋转的化学键: 2