1-(3,3-dimethyl-4-phenylpyrrolidine-1-carbonyl)cyclopropane-1-carboxamide

• ChemBase编号: 618622
• 分子式: C17H22N2O2
• 平均质量: 286.36878
• 单一同位素质量: 286.16812795
• SMILES: C1(C(=O)N2CC(C(C2)(C)C)c2ccccc2)(CC1)C(=O)N
• Canonical SMILES: O=C(C1(CC1)C(=O)N)N1CC(C(C1)(C)C)c1ccccc1
• InChI: InChI=1S/C17H22N2O2/c1-16(2)11-19(15(21)17(8-9-17)14(18)20)10-13(16)12-6-4-3-5-7-12/h3-7,13H,8-11H2,1-2H3,(H2,18,20)
• InChIKey: WFLIZPGMXAINNW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3,3-dimethyl-4-phenylpyrrolidine-1-carbonyl)cyclopropane-1-carboxamide
• IUPAC传统名: 1-(3,3-dimethyl-4-phenylpyrrolidine-1-carbonyl)cyclopropane-1-carboxamide
• 别名: 1-[(3,3-dimethyl-4-phenyl-1-pyrrolidinyl)carbonyl]cyclopropanecarboxamide

理论计算性质

JChem

• Acid pKa: 16.159882
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.7851722
• LogD (pH = 7.4): 1.7851722
• Log P: 1.7851722
• 摩尔折射率: 80.6762 cm^3
• 极化性: 31.542562 Å^3
• 极化表面积: 63.4 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: 2
• 质子供体: 1
• Log P: 1.33
• LOG S: -2.42
• 极化表面积: 63.4 Å^2
• 可自由旋转的化学键: 3