methyl 5-({2-methyl-3-oxo-2,8-diazaspiro[4.5]decan-8-yl}methyl)furan-2-carboxylate

• ChemBase编号: 421495
• 分子式: C16H22N2O4
• 平均质量: 306.35688
• 单一同位素质量: 306.15795719
• SMILES: N1(C(=O)CC2(C1)CCN(Cc1oc(C(=O)OC)cc1)CC2)C
• Canonical SMILES: COC(=O)c1ccc(o1)CN1CCC2(CC1)CC(=O)N(C2)C
• InChI: InChI=1S/C16H22N2O4/c1-17-11-16(9-14(17)19)5-7-18(8-6-16)10-12-3-4-13(22-12)15(20)21-2/h3-4H,5-11H2,1-2H3
• InChIKey: UXHSXMJNXVQYKB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 5-({2-methyl-3-oxo-2,8-diazaspiro[4.5]decan-8-yl}methyl)furan-2-carboxylate
• IUPAC传统名: methyl 5-({2-methyl-3-oxo-2,8-diazaspiro[4.5]decan-8-yl}methyl)furan-2-carboxylate
• 别名: methyl 5-[(2-methyl-3-oxo-2,8-diazaspiro[4.5]dec-8-yl)methyl]-2-furoate

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -2.0254233
• LogD (pH = 7.4): -0.27656132
• Log P: 0.33834198
• 摩尔折射率: 81.4555 cm^3
• 极化性: 31.358665 Å^3
• 极化表面积: 62.99 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: 5
• 质子供体: 0
• Log P: 0.5
• LOG S: -1.86
• 极化表面积: 62.99 Å^2
• 可自由旋转的化学键: 4