5-{3-[4-(4-fluorophenyl)-1,2,3,6-tetrahydropyridin-1-yl]-3-oxopropyl}-5-(naphthalen-2-ylmethyl)pyrrolidin-2-one

• ChemBase编号: 389344
• 分子式: C29H29FN2O2
• 平均质量: 456.5511632
• 单一同位素质量: 456.2213064
• SMILES: N1(C(=O)CCC2(NC(=O)CC2)Cc2cc3c(cc2)cccc3)CC=C(c2ccc(cc2)F)CC1
• Canonical SMILES: O=C1CCC(N1)(CCC(=O)N1CCC(=CC1)c1ccc(cc1)F)Cc1ccc2c(c1)cccc2
• InChI: InChI=1S/C29H29FN2O2/c30-26-9-7-23(8-10-26)24-13-17-32(18-14-24)28(34)12-16-29(15-11-27(33)31-29)20-21-5-6-22-3-1-2-4-25(22)19-21/h1-10,13,19H,11-12,14-18,20H2,(H,31,33)
• InChIKey: RKMNLWYOILPXMK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{3-[4-(4-fluorophenyl)-1,2,3,6-tetrahydropyridin-1-yl]-3-oxopropyl}-5-(naphthalen-2-ylmethyl)pyrrolidin-2-one
• IUPAC传统名: 5-{3-[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]-3-oxopropyl}-5-(naphthalen-2-ylmethyl)pyrrolidin-2-one
• 别名: 5-{3-[4-(4-fluorophenyl)-3,6-dihydro-1(2H)-pyridinyl]-3-oxopropyl}-5-(2-naphthylmethyl)-2-pyrrolidinone

理论计算性质

JChem

• Acid pKa: 14.417934
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.353556
• LogD (pH = 7.4): 4.3535566
• Log P: 4.3535566
• 摩尔折射率: 132.4881 cm^3
• 极化性: 51.81501 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: 4.46
• LOG S: -5.69
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 6