N-(4,7-dimethyl-2-oxo-2H-chromen-6-yl)-3-methyl-2-oxo-1-oxa-3,7-diazaspiro[4.5]decane-7-carboxamide

• ChemBase编号: 667467
• 分子式: C20H23N3O5
• 平均质量: 385.41372
• 单一同位素质量: 385.16377085
• SMILES: C1(=O)N(CC2(O1)CN(C(=O)Nc1cc3c(oc(=O)cc3C)cc1C)CCC2)C
• Canonical SMILES: O=C(N1CCCC2(C1)OC(=O)N(C2)C)Nc1cc2c(C)cc(=O)oc2cc1C
• InChI: InChI=1S/C20H23N3O5/c1-12-8-17(24)27-16-7-13(2)15(9-14(12)16)21-18(25)23-6-4-5-20(11-23)10-22(3)19(26)28-20/h7-9H,4-6,10-11H2,1-3H3,(H,21,25)
• InChIKey: HFWHBPDHCPPCDM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(4,7-dimethyl-2-oxo-2H-chromen-6-yl)-3-methyl-2-oxo-1-oxa-3,7-diazaspiro[4.5]decane-7-carboxamide
• IUPAC传统名: N-(4,7-dimethyl-2-oxochromen-6-yl)-3-methyl-2-oxo-1-oxa-3,7-diazaspiro[4.5]decane-7-carboxamide
• 别名: N-(4,7-dimethyl-2-oxo-2H-chromen-6-yl)-3-methyl-2-oxo-1-oxa-3,7-diazaspiro[4.5]decane-7-carboxamide

理论计算性质

JChem

• Acid pKa: 13.794842
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.030331
• LogD (pH = 7.4): 2.0303307
• Log P: 2.030331
• 摩尔折射率: 103.2506 cm^3
• 极化性: 38.723667 Å^3
• 极化表面积: 88.18 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.69
• LOG S: -3.45
• 极化表面积: 92.09 Å^2
• 可自由旋转的化学键: 1