(2S,4S)-4-amino-N-methyl-1-[4-(1,3-oxazol-5-yl)benzenesulfonyl]pyrrolidine-2-carboxamide

• ChemBase编号: 629204
• 分子式: C15H18N4O4S
• 平均质量: 350.39282
• 单一同位素质量: 350.10487608
• SMILES: S(=O)(=O)(N1[C@H](C(=O)NC)C[C@@H](C1)N)c1ccc(c2ocnc2)cc1
• Canonical SMILES: CNC(=O)[C@@H]1C[C@@H](CN1S(=O)(=O)c1ccc(cc1)c1ocnc1)N
• InChI: InChI=1S/C15H18N4O4S/c1-17-15(20)13-6-11(16)8-19(13)24(21,22)12-4-2-10(3-5-12)14-7-18-9-23-14/h2-5,7,9,11,13H,6,8,16H2,1H3,(H,17,20)/t11-,13-/m0/s1
• InChIKey: DRHRPAGBWIGUBE-AAEUAGOBSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-4-amino-N-methyl-1-[4-(1,3-oxazol-5-yl)benzenesulfonyl]pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-4-amino-N-methyl-1-[4-(1,3-oxazol-5-yl)benzenesulfonyl]pyrrolidine-2-carboxamide
• 别名: (4S)-4-amino-N-methyl-1-{[4-(1,3-oxazol-5-yl)phenyl]sulfonyl}-L-prolinamide

理论计算性质

JChem

• Acid pKa: 14.6576605
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -4.1403403
• LogD (pH = 7.4): -2.917317
• Log P: -1.2063624
• 摩尔折射率: 86.7976 cm^3
• 极化性: 35.627495 Å^3
• 极化表面积: 118.53 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: -0.88
• LOG S: -2.31
• 极化表面积: 118.53 Å^2
• 可自由旋转的化学键: 3