N-[2-(3,4-dimethoxyphenyl)ethyl]-1-[1,3-dioxo-2-(oxolan-2-ylmethyl)-2,3-dihydro-1H-isoindol-4-yl]-N-methylpiperidine-4-carboxamide

• ChemBase编号: 384850
• 分子式: C30H37N3O6
• 平均质量: 535.63128
• 单一同位素质量: 535.26823592
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CCC(C(=O)N(CCc2cc(c(cc2)OC)OC)C)CC1)CC1OCCC1
• Canonical SMILES: COc1cc(CCN(C(=O)C2CCN(CC2)c2cccc3c2C(=O)N(C3=O)CC2CCCO2)C)ccc1OC
• InChI: InChI=1S/C30H37N3O6/c1-31(14-11-20-9-10-25(37-2)26(18-20)38-3)28(34)21-12-15-32(16-13-21)24-8-4-7-23-27(24)30(36)33(29(23)35)19-22-6-5-17-39-22/h4,7-10,18,21-22H,5-6,11-17,19H2,1-3H3
• InChIKey: LVUMWXQXMNAXNZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 2.8549218
• LogD (pH = 7.4): 2.8550425
• Log P: 2.855044
• 摩尔折射率: 149.1863 cm^3
• 极化性: 56.158882 Å^3
• 极化表面积: 88.62 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 3.05
• LOG S: -5.61
• 极化表面积: 88.62 Å^2
• 可自由旋转的化学键: 7