3-[(dimethylamino)methyl]-1-[(1-propyl-1H-imidazol-2-yl)methyl]pyrrolidin-3-ol

• ChemBase编号: 600352
• 分子式: C14H26N4O
• 平均质量: 266.38244
• 单一同位素质量: 266.21066147
• SMILES: c1(n(ccn1)CCC)CN1CC(CC1)(CN(C)C)O
• Canonical SMILES: CCCn1ccnc1CN1CCC(C1)(O)CN(C)C
• InChI: InChI=1S/C14H26N4O/c1-4-7-18-9-6-15-13(18)10-17-8-5-14(19,12-17)11-16(2)3/h6,9,19H,4-5,7-8,10-12H2,1-3H3
• InChIKey: VOXQURBSOACNJA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(dimethylamino)methyl]-1-[(1-propyl-1H-imidazol-2-yl)methyl]pyrrolidin-3-ol
• IUPAC传统名: 3-[(dimethylamino)methyl]-1-[(1-propylimidazol-2-yl)methyl]pyrrolidin-3-ol
• 别名: 3-[(dimethylamino)methyl]-1-[(1-propyl-1H-imidazol-2-yl)methyl]-3-pyrrolidinol

理论计算性质

JChem

• Log P: 0.17285852
• 摩尔折射率: 77.8194 cm^3
• 极化性: 30.258966 Å^3
• 极化表面积: 44.53 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 14.002452
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.8367007
• LogD (pH = 7.4): -1.8400922

Provided by Chembridge

• Log P: 0.6
• LOG S: -0.65
• 极化表面积: 44.53 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 4
• 质子供体: 1