2-cyclopropyl-N-({1-[(4-hydroxyquinolin-2-yl)methyl]pyrrolidin-3-yl}methyl)acetamide

• ChemBase编号: 861733
• 分子式: C20H25N3O2
• 平均质量: 339.4314
• 单一同位素质量: 339.19467706
• SMILES: n1c(cc(c2c1cccc2)O)CN1CC(CNC(=O)CC2CC2)CC1
• Canonical SMILES: O=C(CC1CC1)NCC1CCN(C1)Cc1cc(O)c2c(n1)cccc2
• InChI: InChI=1S/C20H25N3O2/c24-19-10-16(22-18-4-2-1-3-17(18)19)13-23-8-7-15(12-23)11-21-20(25)9-14-5-6-14/h1-4,10,14-15H,5-9,11-13H2,(H,21,25)(H,22,24)
• InChIKey: IYUYGRMEHWIGIQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclopropyl-N-({1-[(4-hydroxyquinolin-2-yl)methyl]pyrrolidin-3-yl}methyl)acetamide
• IUPAC传统名: 2-cyclopropyl-N-({1-[(4-hydroxyquinolin-2-yl)methyl]pyrrolidin-3-yl}methyl)acetamide
• 别名: 2-cyclopropyl-N-({1-[(4-hydroxyquinolin-2-yl)methyl]pyrrolidin-3-yl}methyl)acetamide

理论计算性质

JChem

• Acid pKa: 10.047722
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.004467466
• LogD (pH = 7.4): 1.5849484
• Log P: 1.9062147
• 摩尔折射率: 96.8988 cm^3
• 极化性: 39.08886 Å^3
• 极化表面积: 65.46 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.94
• LOG S: -3.33
• 极化表面积: 65.46 Å^2
• 可自由旋转的化学键: 6