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

• ChemBase编号: 788461
• 分子式: C17H26N4O3S
• 平均质量: 366.47834
• 单一同位素质量: 366.17256171
• SMILES: S(=O)(=O)(N1CCC(N(C[C@H]2NC(=O)CC2)Cc2ccncc2)CC1)C
• Canonical SMILES: O=C1CC[C@H](N1)CN(C1CCN(CC1)S(=O)(=O)C)Cc1ccncc1
• InChI: InChI=1S/C17H26N4O3S/c1-25(23,24)21-10-6-16(7-11-21)20(12-14-4-8-18-9-5-14)13-15-2-3-17(22)19-15/h4-5,8-9,15-16H,2-3,6-7,10-13H2,1H3,(H,19,22)/t15-/m0/s1
• InChIKey: AGINRLDKKLHZKJ-HNNXBMFYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.954711
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -4.220354
• LogD (pH = 7.4): -2.494201
• Log P: -1.2456577
• 摩尔折射率: 95.7262 cm^3
• 极化性: 38.145622 Å^3
• 极化表面积: 82.61 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: 5
• 质子供体: 1
• Log P: -1.13
• LOG S: -0.92
• 极化表面积: 82.61 Å^2
• 可自由旋转的化学键: 5