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

• ChemBase编号: 362110
• 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)Cc2c3c(ccc2)cccc3)C(c2ccc(cc2)F)CCC1
• Canonical SMILES: O=C1CCC(N1)(CCC(=O)N1CCCC1c1ccc(cc1)F)Cc1cccc2c1cccc2
• InChI: InChI=1S/C28H29FN2O2/c29-23-12-10-21(11-13-23)25-9-4-18-31(25)27(33)15-17-28(16-14-26(32)30-28)19-22-7-3-6-20-5-1-2-8-24(20)22/h1-3,5-8,10-13,25H,4,9,14-19H2,(H,30,32)
• InChIKey: GHFAJNITURECPT-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-1-ylmethyl)pyrrolidin-2-one
• IUPAC传统名: 5-{3-[2-(4-fluorophenyl)pyrrolidin-1-yl]-3-oxopropyl}-5-(naphthalen-1-ylmethyl)pyrrolidin-2-one
• 别名: 5-{3-[2-(4-fluorophenyl)-1-pyrrolidinyl]-3-oxopropyl}-5-(1-naphthylmethyl)-2-pyrrolidinone

理论计算性质

JChem

• Acid pKa: 14.357694
• 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: 50.133293 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: -4.88
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 6