(3S,4R)-1-[(4-methylpiperazin-1-yl)sulfonyl]-4-(pyridin-4-yl)pyrrolidine-3-carboxylic acid

• ChemBase编号: 451123
• 分子式: C15H22N4O4S
• 平均质量: 354.42458
• 单一同位素质量: 354.1361762
• SMILES: S(=O)(=O)(N1C[C@H]([C@@H](C1)c1ccncc1)C(=O)O)N1CCN(CC1)C
• Canonical SMILES: CN1CCN(CC1)S(=O)(=O)N1C[C@H]([C@@H](C1)C(=O)O)c1ccncc1
• InChI: InChI=1S/C15H22N4O4S/c1-17-6-8-18(9-7-17)24(22,23)19-10-13(14(11-19)15(20)21)12-2-4-16-5-3-12/h2-5,13-14H,6-11H2,1H3,(H,20,21)/t13-,14+/m0/s1
• InChIKey: CUBNGOVBZHUSRL-UONOGXRCSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-1-[(4-methylpiperazin-1-yl)sulfonyl]-4-(pyridin-4-yl)pyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4R)-1-(4-methylpiperazin-1-ylsulfonyl)-4-(pyridin-4-yl)pyrrolidine-3-carboxylic acid
• 别名: (3S*,4R*)-1-[(4-methyl-1-piperazinyl)sulfonyl]-4-(4-pyridinyl)-3-pyrrolidinecarboxylic acid

理论计算性质

JChem

• Acid pKa: 3.404603
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -3.7403252
• LogD (pH = 7.4): -4.2569838
• Log P: -3.7126708
• 摩尔折射率: 88.5151 cm^3
• 极化性: 35.34023 Å^3
• 极化表面积: 94.05 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: 6
• 质子供体: 1
• Log P: -1.78
• LOG S: -2.34
• 极化表面积: 94.05 Å^2
• 可自由旋转的化学键: 2