(1S,5R)-6-(cyclopropylmethyl)-3-(1-methyl-1H-indole-3-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 557195
• 分子式: C21H25N3O2
• 平均质量: 351.4421
• 单一同位素质量: 351.19467706
• SMILES: c1(C(=O)N2C[C@H]3C(=O)N([C@@H](C2)CC3)CC2CC2)cn(c2c1cccc2)C
• Canonical SMILES: O=C1[C@H]2CC[C@@H](N1CC1CC1)CN(C2)C(=O)c1cn(c2c1cccc2)C
• InChI: InChI=1S/C21H25N3O2/c1-22-13-18(17-4-2-3-5-19(17)22)21(26)23-11-15-8-9-16(12-23)24(20(15)25)10-14-6-7-14/h2-5,13-16H,6-12H2,1H3/t15-,16+/m0/s1
• InChIKey: IGPVJMZUTREITB-JKSUJKDBSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.1319227
• LogD (pH = 7.4): 2.1319232
• Log P: 2.1319234
• 摩尔折射率: 100.3997 cm^3
• 极化性: 39.40998 Å^3
• 极化表面积: 45.55 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: 0
• Log P: 1.37
• LOG S: -2.93
• 极化表面积: 45.55 Å^2
• 可自由旋转的化学键: 3