2,2-dimethyl-N-({1-[(2-methyl-1H-imidazol-4-yl)methyl]pyrrolidin-3-yl}methyl)propanamide

• ChemBase编号: 571017
• 分子式: C15H26N4O
• 平均质量: 278.39314
• 单一同位素质量: 278.21066147
• SMILES: n1c(c[nH]c1C)CN1CC(CNC(=O)C(C)(C)C)CC1
• Canonical SMILES: O=C(C(C)(C)C)NCC1CCN(C1)Cc1c[nH]c(n1)C
• InChI: InChI=1S/C15H26N4O/c1-11-16-8-13(18-11)10-19-6-5-12(9-19)7-17-14(20)15(2,3)4/h8,12H,5-7,9-10H2,1-4H3,(H,16,18)(H,17,20)
• InChIKey: UEAMPBXEDJDFMV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,2-dimethyl-N-({1-[(2-methyl-1H-imidazol-4-yl)methyl]pyrrolidin-3-yl}methyl)propanamide
• IUPAC传统名: 2,2-dimethyl-N-({1-[(2-methyl-1H-imidazol-4-yl)methyl]pyrrolidin-3-yl}methyl)propanamide
• 别名: 2,2-dimethyl-N-({1-[(2-methyl-1H-imidazol-4-yl)methyl]pyrrolidin-3-yl}methyl)propanamide

理论计算性质

JChem

• Acid pKa: 13.44103
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.2230468
• LogD (pH = 7.4): 0.36152014
• Log P: 0.8878588
• 摩尔折射率: 80.1202 cm^3
• 极化性: 31.166265 Å^3
• 极化表面积: 61.02 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: 2
• Log P: -0.55
• LOG S: -2.07
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 5