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

• ChemBase编号: 789922
• 分子式: C16H23N3O2
• 平均质量: 289.37272
• 单一同位素质量: 289.17902699
• SMILES: N(C[C@H]1NC(=O)CC1)(Cc1ccncc1)C1CCOCC1
• Canonical SMILES: O=C1CC[C@H](N1)CN(C1CCOCC1)Cc1ccncc1
• InChI: InChI=1S/C16H23N3O2/c20-16-2-1-14(18-16)12-19(15-5-9-21-10-6-15)11-13-3-7-17-8-4-13/h3-4,7-8,14-15H,1-2,5-6,9-12H2,(H,18,20)/t14-/m0/s1
• InChIKey: SKEZYJLJXACDHE-AWEZNQCLSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.239545
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.1274118
• LogD (pH = 7.4): -1.4535415
• Log P: -0.03321092
• 摩尔折射率: 80.8784 cm^3
• 极化性: 31.653933 Å^3
• 极化表面积: 54.46 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: -0.52
• LOG S: -0.88
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 5