(3S,4R)-N-cyclohexyl-3-acetamido-4-(4-methylphenyl)pyrrolidine-1-carboxamide

• ChemBase编号: 842359
• 分子式: C20H29N3O2
• 平均质量: 343.46316
• 单一同位素质量: 343.22597718
• SMILES: N1(C(=O)NC2CCCCC2)C[C@H]([C@@H](C1)NC(=O)C)c1ccc(cc1)C
• Canonical SMILES: CC(=O)N[C@@H]1CN(C[C@H]1c1ccc(cc1)C)C(=O)NC1CCCCC1
• InChI: InChI=1S/C20H29N3O2/c1-14-8-10-16(11-9-14)18-12-23(13-19(18)21-15(2)24)20(25)22-17-6-4-3-5-7-17/h8-11,17-19H,3-7,12-13H2,1-2H3,(H,21,24)(H,22,25)/t18-,19+/m0/s1
• InChIKey: XDIPTTQRJYYQHF-RBUKOAKNSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-N-cyclohexyl-3-acetamido-4-(4-methylphenyl)pyrrolidine-1-carboxamide
• IUPAC传统名: (3S,4R)-N-cyclohexyl-3-acetamido-4-(4-methylphenyl)pyrrolidine-1-carboxamide
• 别名: (3S*,4R*)-3-(acetylamino)-N-cyclohexyl-4-(4-methylphenyl)-1-pyrrolidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.309762
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.203078
• LogD (pH = 7.4): 2.2030785
• Log P: 2.2030785
• 摩尔折射率: 98.3597 cm^3
• 极化性: 38.126156 Å^3
• 极化表面积: 61.44 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: 2
• Log P: 3.4
• LOG S: -4.61
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 3