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

• ChemBase编号: 488768
• 分子式: C19H26N2O
• 平均质量: 298.42254
• 单一同位素质量: 298.20451346
• SMILES: C1(C(=O)N2C[C@@H]3N(C[C@H](C2)CC3)C)(CC1)c1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)C1(CC1)C(=O)N1C[C@@H]2CC[C@H](C1)N(C2)C
• InChI: InChI=1S/C19H26N2O/c1-14-3-6-16(7-4-14)19(9-10-19)18(22)21-12-15-5-8-17(13-21)20(2)11-15/h3-4,6-7,15,17H,5,8-13H2,1-2H3/t15-,17-/m1/s1
• InChIKey: KVGQWMRKIREOJZ-NVXWUHKLSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.069242306
• LogD (pH = 7.4): 1.8387916
• Log P: 2.8173053
• 摩尔折射率: 89.1672 cm^3
• 极化性: 34.747555 Å^3
• 极化表面积: 23.55 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: 2.87
• LOG S: -3.83
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 2