3-{2-[(4-fluorophenyl)methyl]-5-oxopyrrolidin-2-yl}-N-{spiro[bicyclo[2.2.1]heptane-7,1'-cyclopropan]-2-en-6-ylmethyl}propanamide

• ChemBase编号: 391974
• 分子式: C24H29FN2O2
• 平均质量: 396.4976632
• 单一同位素质量: 396.2213064
• SMILES: C12(C3C=CC2CC3CNC(=O)CCC2(NC(=O)CC2)Cc2ccc(F)cc2)CC1
• Canonical SMILES: O=C(CCC1(CCC(=O)N1)Cc1ccc(cc1)F)NCC1CC2C3(C1C=C2)CC3
• InChI: InChI=1S/C24H29FN2O2/c25-19-4-1-16(2-5-19)14-23(10-8-22(29)27-23)9-7-21(28)26-15-17-13-18-3-6-20(17)24(18)11-12-24/h1-6,17-18,20H,7-15H2,(H,26,28)(H,27,29)
• InChIKey: LIKCWGGVOMXQEX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{2-[(4-fluorophenyl)methyl]-5-oxopyrrolidin-2-yl}-N-{spiro[bicyclo[2.2.1]heptane-7,1'-cyclopropan]-2-en-6-ylmethyl}propanamide
• IUPAC传统名: 3-{2-[(4-fluorophenyl)methyl]-5-oxopyrrolidin-2-yl}-N-{spiro[bicyclo[2.2.1]heptane-7,1'-cyclopropan]-2-en-6-ylmethyl}propanamide
• 别名: 3-[2-(4-fluorobenzyl)-5-oxo-2-pyrrolidinyl]-N-(spiro[bicyclo[2.2.1]heptane-7,1'-cyclopropane]-5-en-2-ylmethyl)propanamide

理论计算性质

JChem

• Acid pKa: 13.6024275
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.5215988
• LogD (pH = 7.4): 2.5215988
• Log P: 2.521599
• 摩尔折射率: 110.4367 cm^3
• 极化性: 42.39622 Å^3
• 极化表面积: 58.2 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 3.03
• LOG S: -3.96
• 极化表面积: 58.2 Å^2
• 可自由旋转的化学键: 7