N-(2H-1,3-benzodioxol-5-yl)-6-(cyclopent-1-ene-1-carbonyl)-6-azaspiro[2.5]octane-1-carboxamide

• ChemBase编号: 336410
• 分子式: C21H24N2O4
• 平均质量: 368.42626
• 单一同位素质量: 368.17360726
• SMILES: C12(C(C1)C(=O)Nc1cc3c(OCO3)cc1)CCN(C(=O)C1=CCCC1)CC2
• Canonical SMILES: O=C(C1CC21CCN(CC2)C(=O)C1=CCCC1)Nc1ccc2c(c1)OCO2
• InChI: InChI=1S/C21H24N2O4/c24-19(22-15-5-6-17-18(11-15)27-13-26-17)16-12-21(16)7-9-23(10-8-21)20(25)14-3-1-2-4-14/h3,5-6,11,16H,1-2,4,7-10,12-13H2,(H,22,24)
• InChIKey: HRVJQBFQOWEXPQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2H-1,3-benzodioxol-5-yl)-6-(cyclopent-1-ene-1-carbonyl)-6-azaspiro[2.5]octane-1-carboxamide
• IUPAC传统名: N-(2H-1,3-benzodioxol-5-yl)-6-(cyclopent-1-ene-1-carbonyl)-6-azaspiro[2.5]octane-1-carboxamide
• 别名: N-1,3-benzodioxol-5-yl-6-(1-cyclopenten-1-ylcarbonyl)-6-azaspiro[2.5]octane-1-carboxamide

理论计算性质

JChem

• Acid pKa: 14.031412
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.1903696
• LogD (pH = 7.4): 2.1903713
• Log P: 2.1903713
• 摩尔折射率: 101.384 cm^3
• 极化性: 38.57305 Å^3
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.07
• LOG S: -4.67
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 3