5-{3-[3-(4-fluorophenyl)pyrrolidin-1-yl]-3-oxopropyl}-5-(naphthalen-2-ylmethyl)pyrrolidin-2-one

• ChemBase编号: 443461
• 分子式: C28H29FN2O2
• 平均质量: 444.5404632
• 单一同位素质量: 444.2213064
• SMILES: N1(C(=O)CCC2(NC(=O)CC2)Cc2cc3c(cc2)cccc3)CC(c2ccc(cc2)F)CC1
• Canonical SMILES: O=C1CCC(N1)(CCC(=O)N1CCC(C1)c1ccc(cc1)F)Cc1ccc2c(c1)cccc2
• InChI: InChI=1S/C28H29FN2O2/c29-25-9-7-22(8-10-25)24-13-16-31(19-24)27(33)12-15-28(14-11-26(32)30-28)18-20-5-6-21-3-1-2-4-23(21)17-20/h1-10,17,24H,11-16,18-19H2,(H,30,32)
• InChIKey: KEGDKHMCCJZPNC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{3-[3-(4-fluorophenyl)pyrrolidin-1-yl]-3-oxopropyl}-5-(naphthalen-2-ylmethyl)pyrrolidin-2-one
• IUPAC传统名: 5-{3-[3-(4-fluorophenyl)pyrrolidin-1-yl]-3-oxopropyl}-5-(naphthalen-2-ylmethyl)pyrrolidin-2-one
• 别名: 5-{3-[3-(4-fluorophenyl)-1-pyrrolidinyl]-3-oxopropyl}-5-(2-naphthylmethyl)-2-pyrrolidinone

理论计算性质

JChem

• Acid pKa: 14.37772
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.0978804
• LogD (pH = 7.4): 4.0978804
• Log P: 4.0978804
• 摩尔折射率: 127.1141 cm^3
• 极化性: 50.13495 Å^3
• 极化表面积: 49.41 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: 4.16
• LOG S: -5.3
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 6