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

• ChemBase编号: 436667
• 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)C(c2ccc(cc2)F)CCC1
• Canonical SMILES: O=C1CCC(N1)(CCC(=O)N1CCCC1c1ccc(cc1)F)Cc1ccc2c(c1)cccc2
• InChI: InChI=1S/C28H29FN2O2/c29-24-11-9-22(10-12-24)25-6-3-17-31(25)27(33)14-16-28(15-13-26(32)30-28)19-20-7-8-21-4-1-2-5-23(21)18-20/h1-2,4-5,7-12,18,25H,3,6,13-17,19H2,(H,30,32)
• InChIKey: VAQSVFWGSGAFLK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.355151
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.3833437
• LogD (pH = 7.4): 4.3833437
• Log P: 4.3833437
• 摩尔折射率: 126.8303 cm^3
• 极化性: 50.132862 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: -5.33
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 6