(3S,4R)-4-(pyridin-3-yl)-1-(4,5,6,7-tetrahydro-2-benzothiophene-1-carbonyl)pyrrolidine-3-carboxylic acid

• ChemBase编号: 364492
• 分子式: C19H20N2O3S
• 平均质量: 356.4387
• 单一同位素质量: 356.11946351
• SMILES: N1(C(=O)c2scc3c2CCCC3)C[C@H]([C@@H](C1)c1cnccc1)C(=O)O
• Canonical SMILES: OC(=O)[C@@H]1CN(C[C@H]1c1cccnc1)C(=O)c1scc2c1CCCC2
• InChI: InChI=1S/C19H20N2O3S/c22-18(17-14-6-2-1-4-13(14)11-25-17)21-9-15(16(10-21)19(23)24)12-5-3-7-20-8-12/h3,5,7-8,11,15-16H,1-2,4,6,9-10H2,(H,23,24)/t15-,16+/m0/s1
• InChIKey: YOGJMCDFRKULRJ-JKSUJKDBSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-4-(pyridin-3-yl)-1-(4,5,6,7-tetrahydro-2-benzothiophene-1-carbonyl)pyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4R)-4-(pyridin-3-yl)-1-(4,5,6,7-tetrahydro-2-benzothiophene-1-carbonyl)pyrrolidine-3-carboxylic acid
• 别名: (3S*,4R*)-4-pyridin-3-yl-1-(4,5,6,7-tetrahydro-2-benzothien-1-ylcarbonyl)pyrrolidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 4.2601886
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5440469
• LogD (pH = 7.4): -0.13978724
• Log P: 1.8443576
• 摩尔折射率: 95.3385 cm^3
• 极化性: 36.031235 Å^3
• 极化表面积: 70.5 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: 4
• 质子供体: 1
• Log P: 2.44
• LOG S: -2.58
• 极化表面积: 70.5 Å^2
• 可自由旋转的化学键: 3