N-[(2,2-dimethyl-1-phenylcyclopropyl)methyl]-3-[2-(furan-2-ylmethyl)-5-oxopyrrolidin-2-yl]-N-methylpropanamide

• ChemBase编号: 337598
• 分子式: C25H32N2O3
• 平均质量: 408.53318
• 单一同位素质量: 408.24129289
• SMILES: C1(C(C1)(C)C)(CN(C(=O)CCC1(NC(=O)CC1)Cc1occc1)C)c1ccccc1
• Canonical SMILES: O=C1CCC(N1)(CCC(=O)N(CC1(CC1(C)C)c1ccccc1)C)Cc1ccco1
• InChI: InChI=1S/C25H32N2O3/c1-23(2)17-25(23,19-8-5-4-6-9-19)18-27(3)22(29)12-14-24(13-11-21(28)26-24)16-20-10-7-15-30-20/h4-10,15H,11-14,16-18H2,1-3H3,(H,26,28)
• InChIKey: WEEQXSZKHVVBNT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2,2-dimethyl-1-phenylcyclopropyl)methyl]-3-[2-(furan-2-ylmethyl)-5-oxopyrrolidin-2-yl]-N-methylpropanamide
• IUPAC传统名: N-[(2,2-dimethyl-1-phenylcyclopropyl)methyl]-3-[2-(furan-2-ylmethyl)-5-oxopyrrolidin-2-yl]-N-methylpropanamide
• 别名: N-[(2,2-dimethyl-1-phenylcyclopropyl)methyl]-3-[2-(2-furylmethyl)-5-oxo-2-pyrrolidinyl]-N-methylpropanamide

理论计算性质

JChem

• Acid pKa: 14.070952
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.7721205
• LogD (pH = 7.4): 2.772121
• Log P: 2.772121
• 摩尔折射率: 116.3 cm^3
• 极化性: 45.36593 Å^3
• 极化表面积: 62.55 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.0
• LOG S: -3.47
• 极化表面积: 62.55 Å^2
• 可自由旋转的化学键: 8