6-{2-oxo-1-oxaspiro[4.5]decane-4-carbonyl}-N-[4-(1H-pyrazol-1-yl)phenyl]-6-azaspiro[2.5]octane-1-carboxamide

• ChemBase编号: 538612
• 分子式: C27H32N4O4
• 平均质量: 476.56738
• 单一同位素质量: 476.24235552
• SMILES: C12(C(C1)C(=O)Nc1ccc(n3nccc3)cc1)CCN(C(=O)C1C3(OC(=O)C1)CCCCC3)CC2
• Canonical SMILES: O=C1CC(C2(O1)CCCCC2)C(=O)N1CCC2(CC1)CC2C(=O)Nc1ccc(cc1)n1cccn1
• InChI: InChI=1S/C27H32N4O4/c32-23-17-21(27(35-23)9-2-1-3-10-27)25(34)30-15-11-26(12-16-30)18-22(26)24(33)29-19-5-7-20(8-6-19)31-14-4-13-28-31/h4-8,13-14,21-22H,1-3,9-12,15-18H2,(H,29,33)
• InChIKey: ZQPPOMKWKIZMMZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{2-oxo-1-oxaspiro[4.5]decane-4-carbonyl}-N-[4-(1H-pyrazol-1-yl)phenyl]-6-azaspiro[2.5]octane-1-carboxamide
• IUPAC传统名: 6-{2-oxo-1-oxaspiro[4.5]decane-4-carbonyl}-N-[4-(pyrazol-1-yl)phenyl]-6-azaspiro[2.5]octane-1-carboxamide
• 别名: 6-[(2-oxo-1-oxaspiro[4.5]dec-4-yl)carbonyl]-N-[4-(1H-pyrazol-1-yl)phenyl]-6-azaspiro[2.5]octane-1-carboxamide

理论计算性质

JChem

• Acid pKa: 15.179984
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.608166
• LogD (pH = 7.4): 2.6082227
• Log P: 2.6082234
• 摩尔折射率: 131.1558 cm^3
• 极化性: 50.82008 Å^3
• 极化表面积: 93.53 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.18
• LOG S: -5.77
• 极化表面积: 93.53 Å^2
• 可自由旋转的化学键: 4