(3S,4R)-4-(2-methoxyphenyl)-1-[2-(methylamino)-1,3-thiazole-4-carbonyl]pyrrolidine-3-carboxylic acid

• ChemBase编号: 748749
• 分子式: C17H19N3O4S
• 平均质量: 361.41546
• 单一同位素质量: 361.1096271
• SMILES: c1(nc(sc1)NC)C(=O)N1C[C@H]([C@@H](C1)c1c(OC)cccc1)C(=O)O
• Canonical SMILES: CNc1scc(n1)C(=O)N1C[C@H]([C@@H](C1)c1ccccc1OC)C(=O)O
• InChI: InChI=1S/C17H19N3O4S/c1-18-17-19-13(9-25-17)15(21)20-7-11(12(8-20)16(22)23)10-5-3-4-6-14(10)24-2/h3-6,9,11-12H,7-8H2,1-2H3,(H,18,19)(H,22,23)/t11-,12+/m0/s1
• InChIKey: SVRQCUCDGVHCBV-NWDGAFQWSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-4-(2-methoxyphenyl)-1-[2-(methylamino)-1,3-thiazole-4-carbonyl]pyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4R)-4-(2-methoxyphenyl)-1-[2-(methylamino)-1,3-thiazole-4-carbonyl]pyrrolidine-3-carboxylic acid
• 别名: (3S*,4R*)-4-(2-methoxyphenyl)-1-{[2-(methylamino)-1,3-thiazol-4-yl]carbonyl}pyrrolidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 4.1163135
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.19978859
• LogD (pH = 7.4): -1.4904652
• Log P: 1.5984645
• 摩尔折射率: 94.09 cm^3
• 极化性: 35.134735 Å^3
• 极化表面积: 91.76 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: 5
• 质子供体: 2
• Log P: 0.2
• LOG S: -3.32
• 极化表面积: 91.76 Å^2
• 可自由旋转的化学键: 5