1-[2-(2-methoxy-2-methylpropyl)-1,3-dioxo-2,3-dihydro-1H-isoindol-4-yl]-N,N-bis(prop-2-en-1-yl)piperidine-3-carboxamide

• ChemBase编号: 700452
• 分子式: C25H33N3O4
• 平均质量: 439.54722
• 单一同位素质量: 439.24710655
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CC(C(=O)N(CC=C)CC=C)CCC1)CC(OC)(C)C
• Canonical SMILES: C=CCN(C(=O)C1CCCN(C1)c1cccc2c1C(=O)N(C2=O)CC(OC)(C)C)CC=C
• InChI: InChI=1S/C25H33N3O4/c1-6-13-26(14-7-2)22(29)18-10-9-15-27(16-18)20-12-8-11-19-21(20)24(31)28(23(19)30)17-25(3,4)32-5/h6-8,11-12,18H,1-2,9-10,13-17H2,3-5H3
• InChIKey: GVXOJZGVDATBQS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(2-methoxy-2-methylpropyl)-1,3-dioxo-2,3-dihydro-1H-isoindol-4-yl]-N,N-bis(prop-2-en-1-yl)piperidine-3-carboxamide
• IUPAC传统名: 1-[2-(2-methoxy-2-methylpropyl)-1,3-dioxoisoindol-4-yl]-N,N-bis(prop-2-en-1-yl)piperidine-3-carboxamide
• 别名: N,N-diallyl-1-[2-(2-methoxy-2-methylpropyl)-1,3-dioxo-2,3-dihydro-1H-isoindol-4-yl]-3-piperidinecarboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.0072067
• LogD (pH = 7.4): 3.007246
• Log P: 3.0072465
• 摩尔折射率: 126.9095 cm^3
• 极化性: 47.273228 Å^3
• 极化表面积: 70.16 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.08
• LOG S: -4.29
• 极化表面积: 70.16 Å^2
• 可自由旋转的化学键: 8