(2S,4S)-4-amino-1-[5-(methoxymethyl)thiophene-2-carbonyl]-N-(propan-2-yl)pyrrolidine-2-carboxamide

• ChemBase编号: 854104
• 分子式: C15H23N3O3S
• 平均质量: 325.42642
• 单一同位素质量: 325.14601261
• SMILES: N1(C(=O)c2sc(cc2)COC)[C@H](C(=O)NC(C)C)C[C@@H](C1)N
• Canonical SMILES: COCc1ccc(s1)C(=O)N1C[C@H](C[C@H]1C(=O)NC(C)C)N
• InChI: InChI=1S/C15H23N3O3S/c1-9(2)17-14(19)12-6-10(16)7-18(12)15(20)13-5-4-11(22-13)8-21-3/h4-5,9-10,12H,6-8,16H2,1-3H3,(H,17,19)/t10-,12-/m0/s1
• InChIKey: RZGGREVBSMDWLW-JQWIXIFHSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-4-amino-1-[5-(methoxymethyl)thiophene-2-carbonyl]-N-(propan-2-yl)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-4-amino-N-isopropyl-1-[5-(methoxymethyl)thiophene-2-carbonyl]pyrrolidine-2-carboxamide
• 别名: (2S,4S)-4-amino-N-isopropyl-1-{[5-(methoxymethyl)-2-thienyl]carbonyl}pyrrolidine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.775353
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.7160282
• LogD (pH = 7.4): -1.5139545
• Log P: 0.22360985
• 摩尔折射率: 85.4035 cm^3
• 极化性: 33.002506 Å^3
• 极化表面积: 84.66 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: 4
• 质子供体: 2
• Log P: -0.81
• LOG S: -2.19
• 极化表面积: 84.66 Å^2
• 可自由旋转的化学键: 5