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

• ChemBase编号: 794761
• 分子式: C18H23ClN2O
• 平均质量: 318.84102
• 单一同位素质量: 318.14989105
• SMILES: C1(C(=O)N2C[C@@H]3N(C[C@H](C2)CC3)C)(CC1)c1ccc(cc1)Cl
• Canonical SMILES: Clc1ccc(cc1)C1(CC1)C(=O)N1C[C@@H]2CC[C@H](C1)N(C2)C
• InChI: InChI=1S/C18H23ClN2O/c1-20-10-13-2-7-16(20)12-21(11-13)17(22)18(8-9-18)14-3-5-15(19)6-4-14/h3-6,13,16H,2,7-12H2,1H3/t13-,16-/m1/s1
• InChIKey: VSGCSAJPJRSQAF-CZUORRHYSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-3-[1-(4-chlorophenyl)cyclopropanecarbonyl]-6-methyl-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1R,5R)-3-[1-(4-chlorophenyl)cyclopropanecarbonyl]-6-methyl-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1R*,5R*)-3-{[1-(4-chlorophenyl)cyclopropyl]carbonyl}-6-methyl-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): 0.17076406
• LogD (pH = 7.4): 1.9411942
• Log P: 2.9079287
• 摩尔折射率: 88.9308 cm^3
• 极化性: 34.83264 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: 3.0
• LOG S: -4.09
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 2