3-methyl-7-(4-oxo-4,5,6,7-tetrahydro-1-benzofuran-3-carbonyl)-1-oxa-3,7-diazaspiro[4.4]nonan-2-one

• ChemBase编号: 328608
• 分子式: C16H18N2O5
• 平均质量: 318.32452
• 单一同位素质量: 318.12157169
• SMILES: c1(c2c(oc1)CCCC2=O)C(=O)N1CC2(OC(=O)N(C2)C)CC1
• Canonical SMILES: O=C1OC2(CN1C)CCN(C2)C(=O)c1coc2c1C(=O)CCC2
• InChI: InChI=1S/C16H18N2O5/c1-17-8-16(23-15(17)21)5-6-18(9-16)14(20)10-7-22-12-4-2-3-11(19)13(10)12/h7H,2-6,8-9H2,1H3
• InChIKey: MASZVRMBBNHWKT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-7-(4-oxo-4,5,6,7-tetrahydro-1-benzofuran-3-carbonyl)-1-oxa-3,7-diazaspiro[4.4]nonan-2-one
• IUPAC传统名: 3-methyl-7-(4-oxo-6,7-dihydro-5H-1-benzofuran-3-carbonyl)-1-oxa-3,7-diazaspiro[4.4]nonan-2-one
• 别名: 3-methyl-7-[(4-oxo-4,5,6,7-tetrahydro-1-benzofuran-3-yl)carbonyl]-1-oxa-3,7-diazaspiro[4.4]nonan-2-one

理论计算性质

JChem

• Acid pKa: 15.038264
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.048731875
• LogD (pH = 7.4): 0.0487319
• Log P: 0.04873191
• 摩尔折射率: 80.1445 cm^3
• 极化性: 30.210815 Å^3
• 极化表面积: 80.06 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: 0
• Log P: -0.4
• LOG S: -2.49
• 极化表面积: 80.06 Å^2
• 可自由旋转的化学键: 1