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

• ChemBase编号: 378847
• 分子式: C22H24N4O2
• 平均质量: 376.45156
• 单一同位素质量: 376.18992603
• SMILES: C(=O)(c1cnc(N2[C@H](CO)CCC2)cc1)N(Cc1nc2c(cc1)cccc2)C
• Canonical SMILES: OC[C@@H]1CCCN1c1ccc(cn1)C(=O)N(Cc1ccc2c(n1)cccc2)C
• InChI: InChI=1S/C22H24N4O2/c1-25(14-18-10-8-16-5-2-3-7-20(16)24-18)22(28)17-9-11-21(23-13-17)26-12-4-6-19(26)15-27/h2-3,5,7-11,13,19,27H,4,6,12,14-15H2,1H3/t19-/m0/s1
• InChIKey: UDASUGNGBHNXKQ-IBGZPJMESA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.096768
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.4130735
• LogD (pH = 7.4): 2.493998
• Log P: 2.4951293
• 摩尔折射率: 109.0302 cm^3
• 极化性: 42.39216 Å^3
• 极化表面积: 69.56 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: 4
• 质子供体: 1
• Log P: 2.1
• LOG S: -4.86
• 极化表面积: 69.56 Å^2
• 可自由旋转的化学键: 5