(3S,4R)-1-{[2-(morpholin-4-yl)-1,3-thiazol-5-yl]methyl}-4-(pyridin-3-yl)pyrrolidine-3-carboxylic acid

• ChemBase编号: 755031
• 分子式: C18H22N4O3S
• 平均质量: 374.45728
• 单一同位素质量: 374.14126158
• SMILES: c1(ncc(s1)CN1C[C@H]([C@@H](C1)c1cnccc1)C(=O)O)N1CCOCC1
• Canonical SMILES: OC(=O)[C@@H]1CN(C[C@H]1c1cccnc1)Cc1cnc(s1)N1CCOCC1
• InChI: InChI=1S/C18H22N4O3S/c23-17(24)16-12-21(11-15(16)13-2-1-3-19-8-13)10-14-9-20-18(26-14)22-4-6-25-7-5-22/h1-3,8-9,15-16H,4-7,10-12H2,(H,23,24)/t15-,16+/m0/s1
• InChIKey: NTKSPYZRYZIRQR-JKSUJKDBSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-1-{[2-(morpholin-4-yl)-1,3-thiazol-5-yl]methyl}-4-(pyridin-3-yl)pyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4R)-1-{[2-(morpholin-4-yl)-1,3-thiazol-5-yl]methyl}-4-(pyridin-3-yl)pyrrolidine-3-carboxylic acid
• 别名: (3S*,4R*)-1-[(2-morpholin-4-yl-1,3-thiazol-5-yl)methyl]-4-pyridin-3-ylpyrrolidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.0799415
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -1.3908662
• LogD (pH = 7.4): -1.3942764
• Log P: -1.386349
• 摩尔折射率: 98.6062 cm^3
• 极化性: 37.67959 Å^3
• 极化表面积: 78.79 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: 6
• 质子供体: 1
• Log P: -0.89
• LOG S: -1.94
• 极化表面积: 78.79 Å^2
• 可自由旋转的化学键: 5