(1S,5R)-6-methyl-3-[1-(4-methylphenyl)cyclopropanecarbonyl]-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 492214
• 分子式: C19H24N2O2
• 平均质量: 312.40606
• 单一同位素质量: 312.18377802
• SMILES: C1(C(=O)N2C[C@H]3C(=O)N([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=O)C
• InChI: InChI=1S/C19H24N2O2/c1-13-3-6-15(7-4-13)19(9-10-19)18(23)21-11-14-5-8-16(12-21)20(2)17(14)22/h3-4,6-7,14,16H,5,8-12H2,1-2H3/t14-,16+/m0/s1
• InChIKey: JVIYMSYBHHOUDD-GOEBONIOSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-methyl-3-[1-(4-methylphenyl)cyclopropanecarbonyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-6-methyl-3-[1-(4-methylphenyl)cyclopropanecarbonyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-6-methyl-3-{[1-(4-methylphenyl)cyclopropyl]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): 2.1577692
• LogD (pH = 7.4): 2.1577694
• Log P: 2.1577694
• 摩尔折射率: 88.8404 cm^3
• 极化性: 34.41838 Å^3
• 极化表面积: 40.62 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: 1.89
• LOG S: -3.09
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 2