(3S,5R)-5-[(pyridin-3-ylmethyl)carbamoyl]-1-(1H-pyrrole-2-carbonyl)piperidine-3-carboxylic acid

• ChemBase编号: 687533
• 分子式: C18H20N4O4
• 平均质量: 356.3758
• 单一同位素质量: 356.14845514
• SMILES: N1(C(=O)c2[nH]ccc2)C[C@@H](C(=O)O)C[C@@H](C(=O)NCc2cnccc2)C1
• Canonical SMILES: O=C([C@@H]1C[C@@H](CN(C1)C(=O)c1[nH]ccc1)C(=O)O)NCc1cccnc1
• InChI: InChI=1S/C18H20N4O4/c23-16(21-9-12-3-1-5-19-8-12)13-7-14(18(25)26)11-22(10-13)17(24)15-4-2-6-20-15/h1-6,8,13-14,20H,7,9-11H2,(H,21,23)(H,25,26)/t13-,14+/m1/s1
• InChIKey: XAUPSXUMAUNKAT-KGLIPLIRSA-N

名称和登记号

名称

• IUPAC标准名: (3S,5R)-5-[(pyridin-3-ylmethyl)carbamoyl]-1-(1H-pyrrole-2-carbonyl)piperidine-3-carboxylic acid
• IUPAC传统名: (3S,5R)-5-[(pyridin-3-ylmethyl)carbamoyl]-1-(1H-pyrrole-2-carbonyl)piperidine-3-carboxylic acid
• 别名: (3S*,5R*)-5-{[(3-pyridinylmethyl)amino]carbonyl}-1-(1H-pyrrol-2-ylcarbonyl)-3-piperidinecarboxylic acid

理论计算性质

JChem

• Acid pKa: 3.8834937
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -1.679519
• LogD (pH = 7.4): -3.296265
• Log P: -1.078791
• 摩尔折射率: 93.0545 cm^3
• 极化性: 35.36888 Å^3
• 极化表面积: 115.39 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: 3
• Log P: -2.5
• LOG S: 0.33
• 极化表面积: 115.39 Å^2
• 可自由旋转的化学键: 5