1-{spiro[bicyclo[2.2.1]heptane-7,1'-cyclopropan]-2-en-6-ylmethyl}-5-[2-({[3-(trifluoromethyl)phenyl]methyl}amino)ethyl]pyrrolidin-2-one

• ChemBase编号: 387259
• 分子式: C24H29F3N2O
• 平均质量: 418.4950696
• 单一同位素质量: 418.22319822
• SMILES: C12(C3C(CN4C(=O)CCC4CCNCc4cc(C(F)(F)F)ccc4)CC2C=C3)CC1
• Canonical SMILES: O=C1CCC(N1CC1CC2C3(C1C=C2)CC3)CCNCc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C24H29F3N2O/c25-24(26,27)19-3-1-2-16(12-19)14-28-11-8-20-5-7-22(30)29(20)15-17-13-18-4-6-21(17)23(18)9-10-23/h1-4,6,12,17-18,20-21,28H,5,7-11,13-15H2
• InChIKey: FAFKLQXIZQQMFA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{spiro[bicyclo[2.2.1]heptane-7,1'-cyclopropan]-2-en-6-ylmethyl}-5-[2-({[3-(trifluoromethyl)phenyl]methyl}amino)ethyl]pyrrolidin-2-one
• IUPAC传统名: 1-{spiro[bicyclo[2.2.1]heptane-7,1'-cyclopropan]-2-en-6-ylmethyl}-5-[2-({[3-(trifluoromethyl)phenyl]methyl}amino)ethyl]pyrrolidin-2-one
• 别名: 1-(spiro[bicyclo[2.2.1]heptane-7,1'-cyclopropane]-5-en-2-ylmethyl)-5-(2-{[3-(trifluoromethyl)benzyl]amino}ethyl)-2-pyrrolidinone

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.36854544
• LogD (pH = 7.4): 1.4545773
• Log P: 3.5431573
• 摩尔折射率: 111.778 cm^3
• 极化性: 42.16984 Å^3
• 极化表面积: 32.34 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: 2
• 质子供体: 1
• Log P: 4.45
• LOG S: -4.54
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 7