(2S,4R)-4-amino-N-ethyl-1-(5-methoxy-2,4-dimethylbenzenesulfonyl)pyrrolidine-2-carboxamide

• ChemBase编号: 488296
• 分子式: C16H25N3O4S
• 平均质量: 355.4524
• 单一同位素质量: 355.1565773
• SMILES: S(=O)(=O)(N1[C@H](C(=O)NCC)C[C@H](C1)N)c1cc(c(cc1C)C)OC
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@H](CN1S(=O)(=O)c1cc(OC)c(cc1C)C)N
• InChI: InChI=1S/C16H25N3O4S/c1-5-18-16(20)13-7-12(17)9-19(13)24(21,22)15-8-14(23-4)10(2)6-11(15)3/h6,8,12-13H,5,7,9,17H2,1-4H3,(H,18,20)/t12-,13+/m1/s1
• InChIKey: XDYDYVDAYIIRDZ-OLZOCXBDSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-4-amino-N-ethyl-1-(5-methoxy-2,4-dimethylbenzenesulfonyl)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-4-amino-N-ethyl-1-(5-methoxy-2,4-dimethylbenzenesulfonyl)pyrrolidine-2-carboxamide
• 别名: (4R)-4-amino-N-ethyl-1-[(5-methoxy-2,4-dimethylphenyl)sulfonyl]-L-prolinamide

理论计算性质

JChem

• Acid pKa: 14.874952
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.4234738
• LogD (pH = 7.4): -1.2004553
• Log P: 0.5104993
• 摩尔折射率: 92.3687 cm^3
• 极化性: 36.590466 Å^3
• 极化表面积: 101.73 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: 5
• 质子供体: 2
• Log P: 1.37
• LOG S: -2.96
• 极化表面积: 101.73 Å^2
• 可自由旋转的化学键: 4