(1S,5R)-6-[1-(4-methylphenyl)cyclopropanecarbonyl]-3-(pyridine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 789290
• 分子式: C24H27N3O2
• 平均质量: 389.49008
• 单一同位素质量: 389.21032712
• SMILES: C1(C(=O)N2[C@H]3CN(C(=O)c4ncccc4)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)c1ccccn1
• InChI: InChI=1S/C24H27N3O2/c1-17-5-8-19(9-6-17)24(11-12-24)23(29)27-15-18-7-10-20(27)16-26(14-18)22(28)21-4-2-3-13-25-21/h2-6,8-9,13,18,20H,7,10-12,14-16H2,1H3/t18-,20+/m0/s1
• InChIKey: BYONMQDXSOVXKB-AZUAARDMSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-[1-(4-methylphenyl)cyclopropanecarbonyl]-3-(pyridine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-6-[1-(4-methylphenyl)cyclopropanecarbonyl]-3-(pyridine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-6-{[1-(4-methylphenyl)cyclopropyl]carbonyl}-3-(pyridin-2-ylcarbonyl)-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.0665364
• LogD (pH = 7.4): 3.066552
• Log P: 3.0665522
• 摩尔折射率: 111.58 cm^3
• 极化性: 42.902893 Å^3
• 极化表面积: 53.51 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: 3
• 质子供体: 0
• Log P: 2.1
• LOG S: -3.83
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 3