1-cyclopentyl-4-({methyl[(2-methyl-1H-imidazol-4-yl)methyl]amino}methyl)pyrrolidin-2-one

• ChemBase编号: 613039
• 分子式: C16H26N4O
• 平均质量: 290.40384
• 单一同位素质量: 290.21066147
• SMILES: N1(C(=O)CC(C1)CN(Cc1nc([nH]c1)C)C)C1CCCC1
• Canonical SMILES: CN(Cc1c[nH]c(n1)C)CC1CC(=O)N(C1)C1CCCC1
• InChI: InChI=1S/C16H26N4O/c1-12-17-8-14(18-12)11-19(2)9-13-7-16(21)20(10-13)15-5-3-4-6-15/h8,13,15H,3-7,9-11H2,1-2H3,(H,17,18)
• InChIKey: IZPFAOLZAXVHMK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.44276
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.8380674
• LogD (pH = 7.4): -0.21687008
• Log P: 0.48790583
• 摩尔折射率: 83.082 cm^3
• 极化性: 32.279896 Å^3
• 极化表面积: 52.23 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: 3
• 质子供体: 1
• Log P: 0.29
• LOG S: -2.88
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 5