(5S)-5-({[(1-methyl-1H-imidazol-2-yl)methyl](pyridin-4-ylmethyl)amino}methyl)pyrrolidin-2-one

• ChemBase编号: 360624
• 分子式: C16H21N5O
• 平均质量: 299.37084
• 单一同位素质量: 299.17461032
• SMILES: c1(n(ccn1)C)CN(C[C@H]1NC(=O)CC1)Cc1ccncc1
• Canonical SMILES: O=C1CC[C@H](N1)CN(Cc1nccn1C)Cc1ccncc1
• InChI: InChI=1S/C16H21N5O/c1-20-9-8-18-15(20)12-21(10-13-4-6-17-7-5-13)11-14-2-3-16(22)19-14/h4-9,14H,2-3,10-12H2,1H3,(H,19,22)/t14-/m0/s1
• InChIKey: AIECIJKIOGUWCU-AWEZNQCLSA-N

名称和登记号

名称

• IUPAC标准名: (5S)-5-({[(1-methyl-1H-imidazol-2-yl)methyl](pyridin-4-ylmethyl)amino}methyl)pyrrolidin-2-one
• IUPAC传统名: (5S)-5-({[(1-methylimidazol-2-yl)methyl](pyridin-4-ylmethyl)amino}methyl)pyrrolidin-2-one
• 别名: (5S)-5-{[[(1-methyl-1H-imidazol-2-yl)methyl](pyridin-4-ylmethyl)amino]methyl}pyrrolidin-2-one

理论计算性质

JChem

• Acid pKa: 14.061645
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.9182122
• LogD (pH = 7.4): -0.12922671
• Log P: -0.0915514
• 摩尔折射率: 84.194 cm^3
• 极化性: 32.491745 Å^3
• 极化表面积: 63.05 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: -0.59
• LOG S: -0.89
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 6