(1R,5R)-N,N-dimethyl-6-[1-(4-methylphenyl)cyclopropanecarbonyl]-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide

• ChemBase编号: 360762
• 分子式: C21H29N3O2
• 平均质量: 355.47386
• 单一同位素质量: 355.22597718
• SMILES: C1(C(=O)N2[C@H]3CN(C(=O)N(C)C)C[C@@H](C2)CC3)(CC1)c1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)C1(CC1)C(=O)N1C[C@H]2CC[C@@H]1CN(C2)C(=O)N(C)C
• InChI: InChI=1S/C21H29N3O2/c1-15-4-7-17(8-5-15)21(10-11-21)19(25)24-13-16-6-9-18(24)14-23(12-16)20(26)22(2)3/h4-5,7-8,16,18H,6,9-14H2,1-3H3/t16-,18+/m0/s1
• InChIKey: POXOJDXBIUZFJO-FUHWJXTLSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-N,N-dimethyl-6-[1-(4-methylphenyl)cyclopropanecarbonyl]-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
• IUPAC传统名: (1R,5R)-N,N-dimethyl-6-[1-(4-methylphenyl)cyclopropanecarbonyl]-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
• 别名: (1R*,5R*)-N,N-dimethyl-6-{[1-(4-methylphenyl)cyclopropyl]carbonyl}-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): 2.1580057
• LogD (pH = 7.4): 2.1580064
• Log P: 2.1580064
• 摩尔折射率: 101.9085 cm^3
• 极化性: 39.23844 Å^3
• 极化表面积: 43.86 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: 2.74
• LOG S: -4.13
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 2