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

• ChemBase编号: 562309
• 分子式: C16H23N3O4S
• 平均质量: 353.43652
• 单一同位素质量: 353.14092723
• SMILES: S(=O)(=O)(N1C[C@H]([C@@H](C1)c1cnccc1)C(=O)O)N1CCC(CC1)C
• Canonical SMILES: CC1CCN(CC1)S(=O)(=O)N1C[C@H]([C@@H](C1)C(=O)O)c1cccnc1
• InChI: InChI=1S/C16H23N3O4S/c1-12-4-7-18(8-5-12)24(22,23)19-10-14(15(11-19)16(20)21)13-3-2-6-17-9-13/h2-3,6,9,12,14-15H,4-5,7-8,10-11H2,1H3,(H,20,21)/t14-,15+/m0/s1
• InChIKey: OQZJCPGUCAKYRO-LSDHHAIUSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.719125
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.4664279
• LogD (pH = 7.4): -3.0409245
• Log P: -0.8585276
• 摩尔折射率: 89.1556 cm^3
• 极化性: 35.641075 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: -0.18
• LOG S: -1.24
• 极化表面积: 90.81 Å^2
• 可自由旋转的化学键: 2