6-[(3S,4R)-3-carboxy-4-(pyridin-4-yl)pyrrolidin-1-yl]pyridine-3-carboxylic acid

• ChemBase编号: 648100
• 分子式: C16H15N3O4
• 平均质量: 313.308
• 单一同位素质量: 313.10625598
• SMILES: [C@@H]1([C@@H](CN(C1)c1ncc(C(=O)O)cc1)c1ccncc1)C(=O)O
• Canonical SMILES: OC(=O)[C@@H]1CN(C[C@H]1c1ccncc1)c1ccc(cn1)C(=O)O
• InChI: InChI=1S/C16H15N3O4/c20-15(21)11-1-2-14(18-7-11)19-8-12(13(9-19)16(22)23)10-3-5-17-6-4-10/h1-7,12-13H,8-9H2,(H,20,21)(H,22,23)/t12-,13+/m0/s1
• InChIKey: CDOVMJAMJDHODT-QWHCGFSZSA-N

名称和登记号

名称

• IUPAC标准名: 6-[(3S,4R)-3-carboxy-4-(pyridin-4-yl)pyrrolidin-1-yl]pyridine-3-carboxylic acid
• IUPAC传统名: 6-[(3S,4R)-3-carboxy-4-(pyridin-4-yl)pyrrolidin-1-yl]pyridine-3-carboxylic acid
• 别名: 6-[(3S*,4R*)-3-carboxy-4-pyridin-4-ylpyrrolidin-1-yl]nicotinic acid

理论计算性质

JChem

• Acid pKa: 1.9625143
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -2.165456
• LogD (pH = 7.4): -4.6581864
• Log P: -1.5519642
• 摩尔折射率: 81.936 cm^3
• 极化性: 30.656563 Å^3
• 极化表面积: 103.62 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 0.42
• LOG S: -0.15
• 极化表面积: 103.62 Å^2
• 可自由旋转的化学键: 4