2-(2-cyclopropyl-1H-1,3-benzodiazol-1-yl)-1-{3-[(dimethylamino)methyl]-3-hydroxypyrrolidin-1-yl}ethan-1-one

• ChemBase编号: 851514
• 分子式: C19H26N4O2
• 平均质量: 342.43534
• 单一同位素质量: 342.20557609
• SMILES: n1(c(nc2c1cccc2)C1CC1)CC(=O)N1CC(CC1)(CN(C)C)O
• Canonical SMILES: CN(CC1(O)CCN(C1)C(=O)Cn1c(nc2c1cccc2)C1CC1)C
• InChI: InChI=1S/C19H26N4O2/c1-21(2)12-19(25)9-10-22(13-19)17(24)11-23-16-6-4-3-5-15(16)20-18(23)14-7-8-14/h3-6,14,25H,7-13H2,1-2H3
• InChIKey: KKWQUUWECUSHGY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-cyclopropyl-1H-1,3-benzodiazol-1-yl)-1-{3-[(dimethylamino)methyl]-3-hydroxypyrrolidin-1-yl}ethan-1-one
• IUPAC传统名: 2-(2-cyclopropyl-1,3-benzodiazol-1-yl)-1-{3-[(dimethylamino)methyl]-3-hydroxypyrrolidin-1-yl}ethanone
• 别名: 1-[(2-cyclopropyl-1H-benzimidazol-1-yl)acetyl]-3-[(dimethylamino)methyl]-3-pyrrolidinol

理论计算性质

JChem

• LogD (pH = 5.5): -2.9387784
• LogD (pH = 7.4): -0.903625
• Log P: 0.70494694
• 摩尔折射率: 96.1729 cm^3
• 极化性: 38.558285 Å^3
• 极化表面积: 61.6 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 13.983265
• 质子受体: 4
• 质子供体: 1

Provided by Chembridge

• Log P: 0.96
• LOG S: -2.52
• 极化表面积: 61.6 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 1