1-[1,3-dioxo-2-(oxolan-2-ylmethyl)-2,3-dihydro-1H-isoindol-4-yl]-N-(2-methylpropyl)piperidine-3-carboxamide

• ChemBase编号: 856364
• 分子式: C23H31N3O4
• 平均质量: 413.50994
• 单一同位素质量: 413.23145649
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CC(C(=O)NCC(C)C)CCC1)CC1OCCC1
• Canonical SMILES: CC(CNC(=O)C1CCCN(C1)c1cccc2c1C(=O)N(C2=O)CC1CCCO1)C
• InChI: InChI=1S/C23H31N3O4/c1-15(2)12-24-21(27)16-6-4-10-25(13-16)19-9-3-8-18-20(19)23(29)26(22(18)28)14-17-7-5-11-30-17/h3,8-9,15-17H,4-7,10-14H2,1-2H3,(H,24,27)
• InChIKey: FVMJEFATUGYGAF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1,3-dioxo-2-(oxolan-2-ylmethyl)-2,3-dihydro-1H-isoindol-4-yl]-N-(2-methylpropyl)piperidine-3-carboxamide
• IUPAC传统名: 1-[1,3-dioxo-2-(oxolan-2-ylmethyl)isoindol-4-yl]-N-(2-methylpropyl)piperidine-3-carboxamide
• 别名: 1-[1,3-dioxo-2-(tetrahydro-2-furanylmethyl)-2,3-dihydro-1H-isoindol-4-yl]-N-isobutyl-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.325491
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.3337479
• LogD (pH = 7.4): 2.3337862
• Log P: 2.3337867
• 摩尔折射率: 115.5858 cm^3
• 极化性: 43.367496 Å^3
• 极化表面积: 78.95 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: 4
• 质子供体: 1
• Log P: 3.36
• LOG S: -4.97
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 5