2-cyclopropyl-8-[(5-methoxy-4-oxo-4H-pyran-2-yl)methyl]-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 553331
• 分子式: C19H26N2O4
• 平均质量: 346.42074
• 单一同位素质量: 346.18925732
• SMILES: N1(C(=O)CCC2(C1)CN(Cc1cc(=O)c(co1)OC)CCC2)C1CC1
• Canonical SMILES: COc1coc(cc1=O)CN1CCCC2(C1)CCC(=O)N(C2)C1CC1
• InChI: InChI=1S/C19H26N2O4/c1-24-17-11-25-15(9-16(17)22)10-20-8-2-6-19(12-20)7-5-18(23)21(13-19)14-3-4-14/h9,11,14H,2-8,10,12-13H2,1H3
• InChIKey: YGMVWQLXWQYZLG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclopropyl-8-[(5-methoxy-4-oxo-4H-pyran-2-yl)methyl]-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-cyclopropyl-8-[(5-methoxy-4-oxopyran-2-yl)methyl]-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 2-cyclopropyl-8-[(5-methoxy-4-oxo-4H-pyran-2-yl)methyl]-2,8-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.601024
• LogD (pH = 7.4): 0.7040956
• Log P: 0.8271072
• 摩尔折射率: 95.963 cm^3
• 极化性: 36.54131 Å^3
• 极化表面积: 59.08 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: 1.04
• LOG S: -2.61
• 极化表面积: 62.99 Å^2
• 可自由旋转的化学键: 4