4-cyclopropyl-1-(2-{2,3-dihydrospiro[indene-1,4'-piperidine]-1'-yl}-2-oxoethyl)-4-methylpyrrolidin-2-one

• ChemBase编号: 605683
• 分子式: C23H30N2O2
• 平均质量: 366.4965
• 单一同位素质量: 366.23072821
• SMILES: N1(C(=O)CC(C2CC2)(C1)C)CC(=O)N1CCC2(c3c(CC2)cccc3)CC1
• Canonical SMILES: O=C(N1CCC2(CC1)CCc1c2cccc1)CN1CC(CC1=O)(C)C1CC1
• InChI: InChI=1S/C23H30N2O2/c1-22(18-6-7-18)14-20(26)25(16-22)15-21(27)24-12-10-23(11-13-24)9-8-17-4-2-3-5-19(17)23/h2-5,18H,6-16H2,1H3
• InChIKey: AVDRUNWSWAGMHJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-cyclopropyl-1-(2-{2,3-dihydrospiro[indene-1,4'-piperidine]-1'-yl}-2-oxoethyl)-4-methylpyrrolidin-2-one
• IUPAC传统名: 4-cyclopropyl-1-(2-{2,3-dihydrospiro[indene-1,4'-piperidine]-1'-yl}-2-oxoethyl)-4-methylpyrrolidin-2-one
• 别名: 4-cyclopropyl-1-[2-(2,3-dihydro-1'H-spiro[indene-1,4'-piperidin]-1'-yl)-2-oxoethyl]-4-methyl-2-pyrrolidinone

理论计算性质

JChem

• Acid pKa: 19.47782
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.3942268
• LogD (pH = 7.4): 2.394227
• Log P: 2.394227
• 摩尔折射率: 105.5716 cm^3
• 极化性: 41.056297 Å^3
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 3.39
• LOG S: -4.77
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 3