(5S)-5-({[(6-methylquinolin-5-yl)methyl](pyridin-4-ylmethyl)amino}methyl)pyrrolidin-2-one

• ChemBase编号: 509992
• 分子式: C22H24N4O
• 平均质量: 360.45216
• 单一同位素质量: 360.19501141
• SMILES: c1(c2c(nccc2)ccc1C)CN(C[C@H]1NC(=O)CC1)Cc1ccncc1
• Canonical SMILES: O=C1CC[C@H](N1)CN(Cc1c(C)ccc2c1cccn2)Cc1ccncc1
• InChI: InChI=1S/C22H24N4O/c1-16-4-6-21-19(3-2-10-24-21)20(16)15-26(13-17-8-11-23-12-9-17)14-18-5-7-22(27)25-18/h2-4,6,8-12,18H,5,7,13-15H2,1H3,(H,25,27)/t18-/m0/s1
• InChIKey: QEOHLAIHKHWALX-SFHVURJKSA-N

名称和登记号

名称

• IUPAC标准名: (5S)-5-({[(6-methylquinolin-5-yl)methyl](pyridin-4-ylmethyl)amino}methyl)pyrrolidin-2-one
• IUPAC传统名: (5S)-5-({[(6-methylquinolin-5-yl)methyl](pyridin-4-ylmethyl)amino}methyl)pyrrolidin-2-one
• 别名: (5S)-5-{[[(6-methylquinolin-5-yl)methyl](pyridin-4-ylmethyl)amino]methyl}pyrrolidin-2-one

理论计算性质

JChem

• Acid pKa: 14.284892
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.39061737
• LogD (pH = 7.4): 1.3781636
• Log P: 2.4011521
• 摩尔折射率: 105.978 cm^3
• 极化性: 42.331306 Å^3
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.02
• LOG S: -1.4
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 6