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

• ChemBase编号: 365791
• 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)cccc2N1CC(C(=O)N(CCc2cc(c(cc2)OC)OC)C)CCC1)CC1OCCC1
• Canonical SMILES: COc1cc(CCN(C(=O)C2CCCN(C2)c2cccc3c2C(=O)N(C3=O)CC2CCCO2)C)ccc1OC
• InChI: InChI=1S/C30H37N3O6/c1-31(15-13-20-11-12-25(37-2)26(17-20)38-3)28(34)21-7-5-14-32(18-21)24-10-4-9-23-27(24)30(36)33(29(23)35)19-22-8-6-16-39-22/h4,9-12,17,21-22H,5-8,13-16,18-19H2,1-3H3
• InChIKey: NSYDYSJMBSGDCE-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-3-carboxamide
• IUPAC传统名: N-[2-(3,4-dimethoxyphenyl)ethyl]-1-[1,3-dioxo-2-(oxolan-2-ylmethyl)isoindol-4-yl]-N-methylpiperidine-3-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-3-piperidinecarboxamide

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 3.0109127
• LogD (pH = 7.4): 3.0109508
• Log P: 3.0109515
• 摩尔折射率: 149.0323 cm^3
• 极化性: 56.15885 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: 4.04
• LOG S: -5.21
• 极化表面积: 88.62 Å^2
• 可自由旋转的化学键: 7