(2S,4R)-4-(2-hydroxyacetamido)-N-methyl-1-[3-(4-methyl-1,3-thiazol-5-yl)propanoyl]pyrrolidine-2-carboxamide

• ChemBase编号: 556239
• 分子式: C15H22N4O4S
• 平均质量: 354.42458
• 单一同位素质量: 354.1361762
• SMILES: N1([C@H](C(=O)NC)C[C@H](C1)NC(=O)CO)C(=O)CCc1c(ncs1)C
• Canonical SMILES: CNC(=O)[C@@H]1C[C@H](CN1C(=O)CCc1scnc1C)NC(=O)CO
• InChI: InChI=1S/C15H22N4O4S/c1-9-12(24-8-17-9)3-4-14(22)19-6-10(18-13(21)7-20)5-11(19)15(23)16-2/h8,10-11,20H,3-7H2,1-2H3,(H,16,23)(H,18,21)/t10-,11+/m1/s1
• InChIKey: NMEOGXRPRPXYPN-MNOVXSKESA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-4-(2-hydroxyacetamido)-N-methyl-1-[3-(4-methyl-1,3-thiazol-5-yl)propanoyl]pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-4-(2-hydroxyacetamido)-N-methyl-1-[3-(4-methyl-1,3-thiazol-5-yl)propanoyl]pyrrolidine-2-carboxamide
• 别名: (4R)-4-(glycoloylamino)-N-methyl-1-[3-(4-methyl-1,3-thiazol-5-yl)propanoyl]-L-prolinamide

理论计算性质

JChem

• Acid pKa: 13.427341
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -2.122269
• LogD (pH = 7.4): -2.1219404
• Log P: -2.1219356
• 摩尔折射率: 87.5314 cm^3
• 极化性: 33.80612 Å^3
• 极化表面积: 111.63 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: -1.9
• LOG S: -1.47
• 极化表面积: 111.63 Å^2
• 可自由旋转的化学键: 6