4-[4-({4-[(3,3-dimethylpyrrolidin-1-yl)methyl]-1H-1,2,3-triazol-1-yl}methyl)piperidine-1-carbonyl]pyrrolidin-2-one

• ChemBase编号: 717303
• 分子式: C20H32N6O2
• 平均质量: 388.50708
• 单一同位素质量: 388.25867429
• SMILES: n1nc(cn1CC1CCN(C(=O)C2CC(=O)NC2)CC1)CN1CC(CC1)(C)C
• Canonical SMILES: O=C1NCC(C1)C(=O)N1CCC(CC1)Cn1nnc(c1)CN1CCC(C1)(C)C
• InChI: InChI=1S/C20H32N6O2/c1-20(2)5-8-24(14-20)12-17-13-26(23-22-17)11-15-3-6-25(7-4-15)19(28)16-9-18(27)21-10-16/h13,15-16H,3-12,14H2,1-2H3,(H,21,27)
• InChIKey: UNLZXKVULRHDKX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-({4-[(3,3-dimethylpyrrolidin-1-yl)methyl]-1H-1,2,3-triazol-1-yl}methyl)piperidine-1-carbonyl]pyrrolidin-2-one
• IUPAC传统名: 4-[4-({4-[(3,3-dimethylpyrrolidin-1-yl)methyl]-1,2,3-triazol-1-yl}methyl)piperidine-1-carbonyl]pyrrolidin-2-one
• 别名: 4-{[4-({4-[(3,3-dimethylpyrrolidin-1-yl)methyl]-1H-1,2,3-triazol-1-yl}methyl)piperidin-1-yl]carbonyl}pyrrolidin-2-one

理论计算性质

JChem

• Acid pKa: 14.223306
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.086743
• LogD (pH = 7.4): -0.43955934
• Log P: -0.07144056
• 摩尔折射率: 117.99 cm^3
• 极化性: 41.111916 Å^3
• 极化表面积: 83.36 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: 0.79
• LOG S: -2.71
• 极化表面积: 83.36 Å^2
• 可自由旋转的化学键: 5