(2S,4R)-4-amino-1-(4-methyl-5-phenylthiophene-2-carbonyl)-N-(propan-2-yl)pyrrolidine-2-carboxamide

• ChemBase编号: 516102
• 分子式: C20H25N3O2S
• 平均质量: 371.4964
• 单一同位素质量: 371.16674806
• SMILES: N1(C(=O)c2sc(c(c2)C)c2ccccc2)[C@H](C(=O)NC(C)C)C[C@H](C1)N
• Canonical SMILES: N[C@H]1CN([C@@H](C1)C(=O)NC(C)C)C(=O)c1cc(c(s1)c1ccccc1)C
• InChI: InChI=1S/C20H25N3O2S/c1-12(2)22-19(24)16-10-15(21)11-23(16)20(25)17-9-13(3)18(26-17)14-7-5-4-6-8-14/h4-9,12,15-16H,10-11,21H2,1-3H3,(H,22,24)/t15-,16+/m1/s1
• InChIKey: XHKDVJIZJUJPNA-CVEARBPZSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.277585
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.56689155
• LogD (pH = 7.4): 0.6351821
• Log P: 2.3727465
• 摩尔折射率: 104.0138 cm^3
• 极化性: 41.27419 Å^3
• 极化表面积: 75.43 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: 2
• Log P: 1.82
• LOG S: -3.46
• 极化表面积: 75.43 Å^2
• 可自由旋转的化学键: 4