(3S,4R)-3-cyclopropyl-N,N-dimethyl-4-[2-(methylsulfanyl)benzamido]pyrrolidine-1-carboxamide

• ChemBase编号: 774757
• 分子式: C18H25N3O2S
• 平均质量: 347.475
• 单一同位素质量: 347.16674806
• SMILES: N1(C(=O)N(C)C)C[C@@H]([C@@H](NC(=O)c2c(SC)cccc2)C1)C1CC1
• Canonical SMILES: CSc1ccccc1C(=O)N[C@H]1CN(C[C@@H]1C1CC1)C(=O)N(C)C
• InChI: InChI=1S/C18H25N3O2S/c1-20(2)18(23)21-10-14(12-8-9-12)15(11-21)19-17(22)13-6-4-5-7-16(13)24-3/h4-7,12,14-15H,8-11H2,1-3H3,(H,19,22)/t14-,15+/m1/s1
• InChIKey: RYFFQRRCOYVSRV-CABCVRRESA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-3-cyclopropyl-N,N-dimethyl-4-[2-(methylsulfanyl)benzamido]pyrrolidine-1-carboxamide
• IUPAC传统名: (3S,4R)-3-cyclopropyl-N,N-dimethyl-4-[2-(methylsulfanyl)benzamido]pyrrolidine-1-carboxamide
• 别名: (3S*,4R*)-3-cyclopropyl-N,N-dimethyl-4-{[2-(methylthio)benzoyl]amino}pyrrolidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 14.537485
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.7305118
• LogD (pH = 7.4): 1.730512
• Log P: 1.730512
• 摩尔折射率: 97.8828 cm^3
• 极化性: 37.357937 Å^3
• 极化表面积: 52.65 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: 2
• 质子供体: 1
• Log P: 2.48
• LOG S: -3.85
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 4