1-[(1-cyclopropyl-5-oxopyrrolidin-3-yl)methyl]-5,5-diphenylpiperidin-2-one

• ChemBase编号: 653614
• 分子式: C25H28N2O2
• 平均质量: 388.50202
• 单一同位素质量: 388.21507815
• SMILES: N1(C(=O)CC(C1)CN1CC(CCC1=O)(c1ccccc1)c1ccccc1)C1CC1
• Canonical SMILES: O=C1CCC(CN1CC1CC(=O)N(C1)C1CC1)(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C25H28N2O2/c28-23-13-14-25(20-7-3-1-4-8-20,21-9-5-2-6-10-21)18-26(23)16-19-15-24(29)27(17-19)22-11-12-22/h1-10,19,22H,11-18H2
• InChIKey: DGVRTOHGNPBFBW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1-cyclopropyl-5-oxopyrrolidin-3-yl)methyl]-5,5-diphenylpiperidin-2-one
• IUPAC传统名: 1-[(1-cyclopropyl-5-oxopyrrolidin-3-yl)methyl]-5,5-diphenylpiperidin-2-one
• 别名: 1-[(1-cyclopropyl-5-oxopyrrolidin-3-yl)methyl]-5,5-diphenylpiperidin-2-one

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.697276
• LogD (pH = 7.4): 2.6972764
• Log P: 2.6972764
• 摩尔折射率: 123.7157 cm^3
• 极化性: 44.095623 Å^3
• 极化表面积: 40.62 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: 2
• 质子供体: 0
• Log P: 3.05
• LOG S: -4.98
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 5