3-cyclopropyl-1-(3-{[3-(hydroxymethyl)phenyl]methyl}pyrrolidin-1-yl)propan-1-one

• ChemBase编号: 375473
• 分子式: C18H25NO2
• 平均质量: 287.3966
• 单一同位素质量: 287.18852905
• SMILES: N1(C(=O)CCC2CC2)CC(Cc2cc(CO)ccc2)CC1
• Canonical SMILES: OCc1cccc(c1)CC1CCN(C1)C(=O)CCC1CC1
• InChI: InChI=1S/C18H25NO2/c20-13-17-3-1-2-15(11-17)10-16-8-9-19(12-16)18(21)7-6-14-4-5-14/h1-3,11,14,16,20H,4-10,12-13H2
• InChIKey: VVZOGKORTKXBRX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-cyclopropyl-1-(3-{[3-(hydroxymethyl)phenyl]methyl}pyrrolidin-1-yl)propan-1-one
• IUPAC传统名: 3-cyclopropyl-1-(3-{[3-(hydroxymethyl)phenyl]methyl}pyrrolidin-1-yl)propan-1-one
• 别名: (3-{[1-(3-cyclopropylpropanoyl)-3-pyrrolidinyl]methyl}phenyl)methanol

理论计算性质

JChem

• Acid pKa: 15.001338
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.4118228
• LogD (pH = 7.4): 2.4118233
• Log P: 2.4118233
• 摩尔折射率: 84.3591 cm^3
• 极化性: 32.790623 Å^3
• 极化表面积: 40.54 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: 2
• 质子供体: 1
• Log P: 2.44
• LOG S: -3.38
• 极化表面积: 40.54 Å^2
• 可自由旋转的化学键: 6