N-(2H-1,3-benzodioxol-5-yl)-6-{4-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]benzoyl}-6-azaspiro[2.5]octane-1-carboxamide

• ChemBase编号: 408259
• 分子式: C28H30N4O4
• 平均质量: 486.5622
• 单一同位素质量: 486.22670546
• SMILES: C12(C(C1)C(=O)Nc1cc3c(OCO3)cc1)CCN(C(=O)c1ccc(Cn3nc(cc3C)C)cc1)CC2
• Canonical SMILES: O=C(C1CC21CCN(CC2)C(=O)c1ccc(cc1)Cn1nc(cc1C)C)Nc1ccc2c(c1)OCO2
• InChI: InChI=1S/C28H30N4O4/c1-18-13-19(2)32(30-18)16-20-3-5-21(6-4-20)27(34)31-11-9-28(10-12-31)15-23(28)26(33)29-22-7-8-24-25(14-22)36-17-35-24/h3-8,13-14,23H,9-12,15-17H2,1-2H3,(H,29,33)
• InChIKey: KZHXSBCENWPEQA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2H-1,3-benzodioxol-5-yl)-6-{4-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]benzoyl}-6-azaspiro[2.5]octane-1-carboxamide
• IUPAC传统名: N-(2H-1,3-benzodioxol-5-yl)-6-{4-[(3,5-dimethylpyrazol-1-yl)methyl]benzoyl}-6-azaspiro[2.5]octane-1-carboxamide
• 别名: N-1,3-benzodioxol-5-yl-6-{4-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]benzoyl}-6-azaspiro[2.5]octane-1-carboxamide

理论计算性质

JChem

• Acid pKa: 14.031412
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.0057213
• LogD (pH = 7.4): 3.008454
• Log P: 3.0084891
• 摩尔折射率: 147.8346 cm^3
• 极化性: 51.3909 Å^3
• 极化表面积: 85.69 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.77
• LOG S: -6.99
• 极化表面积: 85.69 Å^2
• 可自由旋转的化学键: 5