7-(cyclopropylmethyl)-2-(4-oxo-4H-chromene-2-carbonyl)-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 851637
• 分子式: C22H24N2O4
• 平均质量: 380.43696
• 单一同位素质量: 380.17360726
• SMILES: c1(C(=O)N2CC3(C(=O)N(CC4CC4)CCC3)CC2)cc(=O)c2c(o1)cccc2
• Canonical SMILES: O=C1N(CCCC21CCN(C2)C(=O)c1cc(=O)c2c(o1)cccc2)CC1CC1
• InChI: InChI=1S/C22H24N2O4/c25-17-12-19(28-18-5-2-1-4-16(17)18)20(26)24-11-9-22(14-24)8-3-10-23(21(22)27)13-15-6-7-15/h1-2,4-5,12,15H,3,6-11,13-14H2
• InChIKey: DNQXBDCUCOOKKV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(cyclopropylmethyl)-2-(4-oxo-4H-chromene-2-carbonyl)-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 7-(cyclopropylmethyl)-2-(4-oxochromene-2-carbonyl)-2,7-diazaspiro[4.5]decan-6-one
• 别名: 7-(cyclopropylmethyl)-2-[(4-oxo-4H-chromen-2-yl)carbonyl]-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• Acid pKa: 14.106846
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.6700015
• LogD (pH = 7.4): 1.6700028
• Log P: 1.6700029
• 摩尔折射率: 104.7639 cm^3
• 极化性: 39.801933 Å^3
• 极化表面积: 66.92 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: 0
• Log P: 1.26
• LOG S: -3.05
• 极化表面积: 70.83 Å^2
• 可自由旋转的化学键: 3