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

• ChemBase编号: 852196
• 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)CCc3c[nH]c4c3cccc4)C[C@H](C1)CC2
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)C(=O)N(C)C)CCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C21H28N4O2/c1-23(2)21(27)24-12-15-7-9-17(14-24)25(13-15)20(26)10-8-16-11-22-19-6-4-3-5-18(16)19/h3-6,11,15,17,22H,7-10,12-14H2,1-2H3/t15-,17+/m0/s1
• InChIKey: JYDZTNJCTURXAM-DOTOQJQBSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.165247
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.5526402
• LogD (pH = 7.4): 1.5526409
• Log P: 1.5526409
• 摩尔折射率: 105.2815 cm^3
• 极化性: 41.56396 Å^3
• 极化表面积: 59.65 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.44
• LOG S: -3.97
• 极化表面积: 59.65 Å^2
• 可自由旋转的化学键: 3