2-({2-[5-(methylcarbamoyl)thiophen-2-yl]pyrrolidin-1-yl}methyl)pyridine-3-carboxylic acid

• ChemBase编号: 692681
• 分子式: C17H19N3O3S
• 平均质量: 345.41606
• 单一同位素质量: 345.11471248
• SMILES: s1c(C2N(Cc3c(C(=O)O)cccn3)CCC2)ccc1C(=O)NC
• Canonical SMILES: CNC(=O)c1ccc(s1)C1CCCN1Cc1ncccc1C(=O)O
• InChI: InChI=1S/C17H19N3O3S/c1-18-16(21)15-7-6-14(24-15)13-5-3-9-20(13)10-12-11(17(22)23)4-2-8-19-12/h2,4,6-8,13H,3,5,9-10H2,1H3,(H,18,21)(H,22,23)
• InChIKey: XWKPFCADUJDFTN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({2-[5-(methylcarbamoyl)thiophen-2-yl]pyrrolidin-1-yl}methyl)pyridine-3-carboxylic acid
• IUPAC传统名: 2-({2-[5-(methylcarbamoyl)thiophen-2-yl]pyrrolidin-1-yl}methyl)pyridine-3-carboxylic acid
• 别名: 2-[(2-{5-[(methylamino)carbonyl]-2-thienyl}pyrrolidin-1-yl)methyl]nicotinic acid

理论计算性质

JChem

• Acid pKa: 3.186705
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.8945342
• LogD (pH = 7.4): -1.3148463
• Log P: -0.8901321
• 摩尔折射率: 91.6507 cm^3
• 极化性: 34.74788 Å^3
• 极化表面积: 82.53 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.28
• LOG S: -2.81
• 极化表面积: 82.53 Å^2
• 可自由旋转的化学键: 5