(2S,4R)-4-amino-N-ethyl-1-(4-methoxy-2,3,6-trimethylbenzenesulfonyl)pyrrolidine-2-carboxamide

• ChemBase编号: 515174
• 分子式: C17H27N3O4S
• 平均质量: 369.47898
• 单一同位素质量: 369.17222736
• SMILES: S(=O)(=O)(N1[C@H](C(=O)NCC)C[C@H](C1)N)c1c(c(c(cc1C)OC)C)C
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@H](CN1S(=O)(=O)c1c(C)cc(c(c1C)C)OC)N
• InChI: InChI=1S/C17H27N3O4S/c1-6-19-17(21)14-8-13(18)9-20(14)25(22,23)16-10(2)7-15(24-5)11(3)12(16)4/h7,13-14H,6,8-9,18H2,1-5H3,(H,19,21)/t13-,14+/m1/s1
• InChIKey: XGUCMSPIYRJPAF-KGLIPLIRSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-4-amino-N-ethyl-1-(4-methoxy-2,3,6-trimethylbenzenesulfonyl)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-4-amino-N-ethyl-1-(4-methoxy-2,3,6-trimethylbenzenesulfonyl)pyrrolidine-2-carboxamide
• 别名: (4R)-4-amino-N-ethyl-1-[(4-methoxy-2,3,6-trimethylphenyl)sulfonyl]-L-prolinamide

理论计算性质

JChem

• Acid pKa: 14.834349
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.9100524
• LogD (pH = 7.4): -0.68703383
• Log P: 1.0239207
• 摩尔折射率: 97.4099 cm^3
• 极化性: 38.350826 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: 2.0
• LOG S: -3.6
• 极化表面积: 101.73 Å^2
• 可自由旋转的化学键: 4