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

• ChemBase编号: 364841
• 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)CC(c2c(F)cccc2)CC1
• Canonical SMILES: O=C1CCC(N1)(CCC(=O)N1CCC(C1)c1ccccc1F)Cc1cccc2c1cccc2
• InChI: InChI=1S/C28H29FN2O2/c29-25-11-4-3-10-24(25)22-14-17-31(19-22)27(33)13-16-28(15-12-26(32)30-28)18-21-8-5-7-20-6-1-2-9-23(20)21/h1-11,22H,12-19H2,(H,30,32)
• InChIKey: XNGUNWIYFVBWTP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Log P: 4.0978804
• 摩尔折射率: 127.1141 cm^3
• 极化性: 50.135265 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
• Acid pKa: 14.095057
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.0978804
• LogD (pH = 7.4): 4.0978804

Provided by Chembridge

• Log P: 4.16
• LOG S: -4.74
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 2
• 质子供体: 1