(2S,4R)-4-amino-1-[(5-cyclohexylthiophen-2-yl)methyl]-N-(propan-2-yl)pyrrolidine-2-carboxamide

• ChemBase编号: 593360
• 分子式: C19H31N3OS
• 平均质量: 349.53394
• 单一同位素质量: 349.21878363
• SMILES: N1([C@H](C(=O)NC(C)C)C[C@H](C1)N)Cc1sc(cc1)C1CCCCC1
• Canonical SMILES: N[C@H]1CN([C@@H](C1)C(=O)NC(C)C)Cc1ccc(s1)C1CCCCC1
• InChI: InChI=1S/C19H31N3OS/c1-13(2)21-19(23)17-10-15(20)11-22(17)12-16-8-9-18(24-16)14-6-4-3-5-7-14/h8-9,13-15,17H,3-7,10-12,20H2,1-2H3,(H,21,23)/t15-,17+/m1/s1
• InChIKey: LHQOSKPKLIRKOP-WBVHZDCISA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-4-amino-1-[(5-cyclohexylthiophen-2-yl)methyl]-N-(propan-2-yl)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-4-amino-1-[(5-cyclohexylthiophen-2-yl)methyl]-N-isopropylpyrrolidine-2-carboxamide
• 别名: (4R)-4-amino-1-[(5-cyclohexyl-2-thienyl)methyl]-N-isopropyl-L-prolinamide

理论计算性质

JChem

• Acid pKa: 15.432261
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.11345548
• LogD (pH = 7.4): 1.1590986
• Log P: 3.1062267
• 摩尔折射率: 99.7759 cm^3
• 极化性: 39.32284 Å^3
• 极化表面积: 58.36 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: 2.8
• LOG S: -4.14
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 5