6-[(3S)-3-hydroxypyrrolidin-1-yl]-N-methyl-N-(quinolin-2-ylmethyl)pyridine-3-carboxamide

• ChemBase编号: 818288
• 分子式: C21H22N4O2
• 平均质量: 362.42498
• 单一同位素质量: 362.17427596
• SMILES: N1(c2ncc(C(=O)N(Cc3nc4c(cc3)cccc4)C)cc2)C[C@H](CC1)O
• Canonical SMILES: O[C@H]1CCN(C1)c1ccc(cn1)C(=O)N(Cc1ccc2c(n1)cccc2)C
• InChI: InChI=1S/C21H22N4O2/c1-24(13-17-8-6-15-4-2-3-5-19(15)23-17)21(27)16-7-9-20(22-12-16)25-11-10-18(26)14-25/h2-9,12,18,26H,10-11,13-14H2,1H3/t18-/m0/s1
• InChIKey: FWRJTDHXPWCDIZ-SFHVURJKSA-N

名称和登记号

名称

• IUPAC标准名: 6-[(3S)-3-hydroxypyrrolidin-1-yl]-N-methyl-N-(quinolin-2-ylmethyl)pyridine-3-carboxamide
• IUPAC传统名: 6-[(3S)-3-hydroxypyrrolidin-1-yl]-N-methyl-N-(quinolin-2-ylmethyl)pyridine-3-carboxamide
• 别名: 6-[(3S)-3-hydroxy-1-pyrrolidinyl]-N-methyl-N-(2-quinolinylmethyl)nicotinamide

理论计算性质

JChem

• Acid pKa: 14.829908
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.8906171
• LogD (pH = 7.4): 1.9765574
• Log P: 1.9777668
• 摩尔折射率: 104.3856 cm^3
• 极化性: 40.548588 Å^3
• 极化表面积: 69.56 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: 4
• 质子供体: 1
• Log P: 1.48
• LOG S: -4.71
• 极化表面积: 69.56 Å^2
• 可自由旋转的化学键: 4