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

• ChemBase编号: 510368
• 分子式: C21H24N2O4
• 平均质量: 368.42626
• 单一同位素质量: 368.17360726
• SMILES: c1(C(=O)N2CC3(C(=O)N(CCC3)CCC)CC2)cc(=O)c2c(o1)cccc2
• Canonical SMILES: CCCN1CCCC2(C1=O)CCN(C2)C(=O)c1cc(=O)c2c(o1)cccc2
• InChI: InChI=1S/C21H24N2O4/c1-2-10-22-11-5-8-21(20(22)26)9-12-23(14-21)19(25)18-13-16(24)15-6-3-4-7-17(15)27-18/h3-4,6-7,13H,2,5,8-12,14H2,1H3
• InChIKey: KPNZJTHITXCHDL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-oxo-4H-chromene-2-carbonyl)-7-propyl-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 2-(4-oxochromene-2-carbonyl)-7-propyl-2,7-diazaspiro[4.5]decan-6-one
• 别名: 2-[(4-oxo-4H-chromen-2-yl)carbonyl]-7-propyl-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): 1.7687552
• LogD (pH = 7.4): 1.7687559
• Log P: 1.7687559
• 摩尔折射率: 102.0945 cm^3
• 极化性: 38.68662 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: 1.43
• LOG S: -3.11
• 极化表面积: 70.83 Å^2
• 可自由旋转的化学键: 3