N-[2-(cyclohex-1-en-1-yl)ethyl]-6-[(7-methoxy-2H-1,3-benzodioxol-5-yl)methyl]-6-azaspiro[2.5]octane-1-carboxamide

• ChemBase编号: 345131
• 分子式: C25H34N2O4
• 平均质量: 426.54846
• 单一同位素质量: 426.25185758
• SMILES: C12(C(C1)C(=O)NCCC1=CCCCC1)CCN(Cc1cc3c(c(c1)OC)OCO3)CC2
• Canonical SMILES: COc1cc(CN2CCC3(CC2)CC3C(=O)NCCC2=CCCCC2)cc2c1OCO2
• InChI: InChI=1S/C25H34N2O4/c1-29-21-13-19(14-22-23(21)31-17-30-22)16-27-11-8-25(9-12-27)15-20(25)24(28)26-10-7-18-5-3-2-4-6-18/h5,13-14,20H,2-4,6-12,15-17H2,1H3,(H,26,28)
• InChIKey: BVQOZWCYWLFITE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(cyclohex-1-en-1-yl)ethyl]-6-[(7-methoxy-2H-1,3-benzodioxol-5-yl)methyl]-6-azaspiro[2.5]octane-1-carboxamide
• IUPAC传统名: N-[2-(cyclohex-1-en-1-yl)ethyl]-6-[(7-methoxy-2H-1,3-benzodioxol-5-yl)methyl]-6-azaspiro[2.5]octane-1-carboxamide
• 别名: N-[2-(1-cyclohexen-1-yl)ethyl]-6-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-6-azaspiro[2.5]octane-1-carboxamide

理论计算性质

JChem

• Acid pKa: 15.726454
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.72353554
• LogD (pH = 7.4): 2.4689279
• Log P: 3.068708
• 摩尔折射率: 120.4261 cm^3
• 极化性: 46.922794 Å^3
• 极化表面积: 60.03 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.32
• LOG S: -3.77
• 极化表面积: 60.03 Å^2
• 可自由旋转的化学键: 6