1-[(3S,4R)-3-cyclopropaneamido-4-(4-methylphenyl)pyrrolidine-1-carbonyl]cyclopropane-1-carboxamide

• ChemBase编号: 830612
• 分子式: C20H25N3O3
• 平均质量: 355.4308
• 单一同位素质量: 355.18959168
• SMILES: C1(C(=O)N2C[C@H]([C@H](NC(=O)C3CC3)C2)c2ccc(cc2)C)(CC1)C(=O)N
• Canonical SMILES: Cc1ccc(cc1)[C@@H]1CN(C[C@H]1NC(=O)C1CC1)C(=O)C1(CC1)C(=O)N
• InChI: InChI=1S/C20H25N3O3/c1-12-2-4-13(5-3-12)15-10-23(19(26)20(8-9-20)18(21)25)11-16(15)22-17(24)14-6-7-14/h2-5,14-16H,6-11H2,1H3,(H2,21,25)(H,22,24)/t15-,16+/m0/s1
• InChIKey: ZGFUMOMPPVZHMU-JKSUJKDBSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3S,4R)-3-cyclopropaneamido-4-(4-methylphenyl)pyrrolidine-1-carbonyl]cyclopropane-1-carboxamide
• IUPAC传统名: 1-[(3S,4R)-3-cyclopropaneamido-4-(4-methylphenyl)pyrrolidine-1-carbonyl]cyclopropane-1-carboxamide
• 别名: 1-{[(3S*,4R*)-3-[(cyclopropylcarbonyl)amino]-4-(4-methylphenyl)-1-pyrrolidinyl]carbonyl}cyclopropanecarboxamide

理论计算性质

JChem

• Acid pKa: 15.326841
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.014034
• LogD (pH = 7.4): 1.0140342
• Log P: 1.0140342
• 摩尔折射率: 96.6109 cm^3
• 极化性: 37.490334 Å^3
• 极化表面积: 92.5 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 0.17
• LOG S: -3.25
• 极化表面积: 92.5 Å^2
• 可自由旋转的化学键: 5