(3S,4S)-4-cyclopropyl-1-[2-(pyrrolidin-1-ylmethyl)-1,3-thiazole-5-carbonyl]pyrrolidine-3-carboxylic acid

• ChemBase编号: 457108
• 分子式: C17H23N3O3S
• 平均质量: 349.44782
• 单一同位素质量: 349.14601261
• SMILES: N1(C(=O)c2sc(nc2)CN2CCCC2)C[C@H]([C@@H](C1)C1CC1)C(=O)O
• Canonical SMILES: O=C(N1C[C@H]([C@@H](C1)C1CC1)C(=O)O)c1cnc(s1)CN1CCCC1
• InChI: InChI=1S/C17H23N3O3S/c21-16(14-7-18-15(24-14)10-19-5-1-2-6-19)20-8-12(11-3-4-11)13(9-20)17(22)23/h7,11-13H,1-6,8-10H2,(H,22,23)/t12-,13+/m0/s1
• InChIKey: QVXBIFLPGXXNHS-QWHCGFSZSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-4-cyclopropyl-1-[2-(pyrrolidin-1-ylmethyl)-1,3-thiazole-5-carbonyl]pyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4S)-4-cyclopropyl-1-[2-(pyrrolidin-1-ylmethyl)-1,3-thiazole-5-carbonyl]pyrrolidine-3-carboxylic acid
• 别名: (3S*,4S*)-4-cyclopropyl-1-{[2-(1-pyrrolidinylmethyl)-1,3-thiazol-5-yl]carbonyl}-3-pyrrolidinecarboxylic acid

理论计算性质

Provided by Chembridge

• 极化表面积: 73.74 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 5
• 质子供体: 1
• Log P: 0.46
• LOG S: -2.14

JChem

• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 3.6316292
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.6401982
• LogD (pH = 7.4): -2.3029687
• Log P: -1.6269655
• 摩尔折射率: 90.7789 cm^3
• 极化性: 34.83237 Å^3
• 极化表面积: 73.74 Å^2