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

• ChemBase编号: 500415
• 分子式: C15H23N3O4S
• 平均质量: 341.42582
• 单一同位素质量: 341.14092723
• SMILES: S(=O)(=O)(N(C)C)CCCN1C[C@H]([C@@H](C1)c1cnccc1)C(=O)O
• Canonical SMILES: OC(=O)[C@@H]1CN(C[C@H]1c1cccnc1)CCCS(=O)(=O)N(C)C
• InChI: InChI=1S/C15H23N3O4S/c1-17(2)23(21,22)8-4-7-18-10-13(14(11-18)15(19)20)12-5-3-6-16-9-12/h3,5-6,9,13-14H,4,7-8,10-11H2,1-2H3,(H,19,20)/t13-,14+/m0/s1
• InChIKey: ZFPRNNNPWGSIED-UONOGXRCSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-1-[3-(dimethylsulfamoyl)propyl]-4-(pyridin-3-yl)pyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4R)-1-[3-(dimethylsulfamoyl)propyl]-4-(pyridin-3-yl)pyrrolidine-3-carboxylic acid
• 别名: (3S*,4R*)-1-{3-[(dimethylamino)sulfonyl]propyl}-4-(3-pyridinyl)-3-pyrrolidinecarboxylic acid

理论计算性质

JChem

• Acid pKa: 2.6821508
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -3.527271
• LogD (pH = 7.4): -3.5386825
• Log P: -3.52366
• 摩尔折射率: 86.9052 cm^3
• 极化性: 34.52489 Å^3
• 极化表面积: 90.81 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.2
• LOG S: -3.94
• 极化表面积: 90.81 Å^2
• 可自由旋转的化学键: 6