9-[(5-methoxy-4-oxo-4H-pyran-2-yl)methyl]-2-(oxolan-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 573725
• 分子式: C21H30N2O5
• 平均质量: 390.4733
• 单一同位素质量: 390.21547207
• SMILES: N1(C(=O)CCC2(C1)CCN(Cc1cc(=O)c(co1)OC)CC2)CC1OCCC1
• Canonical SMILES: COc1coc(cc1=O)CN1CCC2(CC1)CCC(=O)N(C2)CC1CCCO1
• InChI: InChI=1S/C21H30N2O5/c1-26-19-14-28-17(11-18(19)24)12-22-8-6-21(7-9-22)5-4-20(25)23(15-21)13-16-3-2-10-27-16/h11,14,16H,2-10,12-13,15H2,1H3
• InChIKey: LZLBNQBPUVNBAB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-[(5-methoxy-4-oxo-4H-pyran-2-yl)methyl]-2-(oxolan-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 9-[(5-methoxy-4-oxopyran-2-yl)methyl]-2-(oxolan-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 9-[(5-methoxy-4-oxo-4H-pyran-2-yl)methyl]-2-(tetrahydrofuran-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.9639717
• LogD (pH = 7.4): 0.4537252
• Log P: 0.62422425
• 摩尔折射率: 107.1605 cm^3
• 极化性: 40.929256 Å^3
• 极化表面积: 68.31 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 0.55
• LOG S: -2.52
• 极化表面积: 72.22 Å^2
• 可自由旋转的化学键: 5