1-[(3R,4S)-3-(dimethylamino)-4-phenylpyrrolidine-1-carbonyl]cyclopropane-1-carboxamide

• ChemBase编号: 601378
• 分子式: C17H23N3O2
• 平均质量: 301.38342
• 单一同位素质量: 301.17902699
• SMILES: C1(C(=O)N2C[C@@H]([C@H](C2)N(C)C)c2ccccc2)(CC1)C(=O)N
• Canonical SMILES: CN([C@H]1CN(C[C@@H]1c1ccccc1)C(=O)C1(CC1)C(=O)N)C
• InChI: InChI=1S/C17H23N3O2/c1-19(2)14-11-20(16(22)17(8-9-17)15(18)21)10-13(14)12-6-4-3-5-7-12/h3-7,13-14H,8-11H2,1-2H3,(H2,18,21)/t13-,14+/m1/s1
• InChIKey: NHVQJNFJDXXXTH-KGLIPLIRSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3R,4S)-3-(dimethylamino)-4-phenylpyrrolidine-1-carbonyl]cyclopropane-1-carboxamide
• IUPAC传统名: 1-[(3R,4S)-3-(dimethylamino)-4-phenylpyrrolidine-1-carbonyl]cyclopropane-1-carboxamide
• 别名: 1-{[(3R*,4S*)-3-(dimethylamino)-4-phenyl-1-pyrrolidinyl]carbonyl}cyclopropanecarboxamide

理论计算性质

JChem

• Acid pKa: 16.158142
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.167465
• LogD (pH = 7.4): -0.41828948
• Log P: 0.71759826
• 摩尔折射率: 84.796 cm^3
• 极化性: 33.070137 Å^3
• 极化表面积: 66.64 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: -0.34
• LOG S: -2.42
• 极化表面积: 66.64 Å^2
• 可自由旋转的化学键: 4