(3S,4R)-1-(piperidine-1-sulfonyl)-4-(pyridin-3-yl)pyrrolidine-3-carboxylic acid

• ChemBase编号: 849752
• 分子式: C15H21N3O4S
• 平均质量: 339.40994
• 单一同位素质量: 339.12527717
• SMILES: S(=O)(=O)(N1C[C@H]([C@@H](C1)c1cnccc1)C(=O)O)N1CCCCC1
• Canonical SMILES: OC(=O)[C@@H]1CN(C[C@H]1c1cccnc1)S(=O)(=O)N1CCCCC1
• InChI: InChI=1S/C15H21N3O4S/c19-15(20)14-11-18(10-13(14)12-5-4-6-16-9-12)23(21,22)17-7-2-1-3-8-17/h4-6,9,13-14H,1-3,7-8,10-11H2,(H,19,20)/t13-,14+/m0/s1
• InChIKey: QUJZDKALUWKIKP-UONOGXRCSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-1-(piperidine-1-sulfonyl)-4-(pyridin-3-yl)pyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4R)-1-(piperidine-1-sulfonyl)-4-(pyridin-3-yl)pyrrolidine-3-carboxylic acid
• 别名: (3S*,4R*)-1-(piperidin-1-ylsulfonyl)-4-pyridin-3-ylpyrrolidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.7855647
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.714561
• LogD (pH = 7.4): -3.3039584
• Log P: -1.1227332
• 摩尔折射率: 84.607 cm^3
• 极化性: 33.81102 Å^3
• 极化表面积: 90.81 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.67
• LOG S: -0.72
• 极化表面积: 90.81 Å^2
• 可自由旋转的化学键: 2