N-[(3-hydroxypyrrolidin-3-yl)methyl]quinoline-6-carboxamide

• ChemBase编号: 708283
• 分子式: C15H17N3O2
• 平均质量: 271.31438
• 单一同位素质量: 271.1320768
• SMILES: C(=O)(c1cc2c(nccc2)cc1)NCC1(CCNC1)O
• Canonical SMILES: O=C(c1ccc2c(c1)cccn2)NCC1(O)CNCC1
• InChI: InChI=1S/C15H17N3O2/c19-14(18-10-15(20)5-7-16-9-15)12-3-4-13-11(8-12)2-1-6-17-13/h1-4,6,8,16,20H,5,7,9-10H2,(H,18,19)
• InChIKey: NAWPQKGRNHVYHO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3-hydroxypyrrolidin-3-yl)methyl]quinoline-6-carboxamide
• IUPAC传统名: N-[(3-hydroxypyrrolidin-3-yl)methyl]quinoline-6-carboxamide
• 别名: N-[(3-hydroxy-3-pyrrolidinyl)methyl]-6-quinolinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.967355
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -3.2241108
• LogD (pH = 7.4): -2.8038704
• Log P: 0.022681983
• 摩尔折射率: 75.4273 cm^3
• 极化性: 30.39981 Å^3
• 极化表面积: 74.25 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: -0.23
• LOG S: -2.29
• 极化表面积: 74.25 Å^2
• 可自由旋转的化学键: 3