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

• ChemBase编号: 545179
• 分子式: C20H28N2O4
• 平均质量: 360.44732
• 单一同位素质量: 360.20490739
• SMILES: N1(C(=O)CCC2(C1)CN(Cc1cc(=O)c(co1)OC)CCC2)CC1CC1
• Canonical SMILES: COc1coc(cc1=O)CN1CCCC2(C1)CCC(=O)N(C2)CC1CC1
• InChI: InChI=1S/C20H28N2O4/c1-25-18-12-26-16(9-17(18)23)11-21-8-2-6-20(13-21)7-5-19(24)22(14-20)10-15-3-4-15/h9,12,15H,2-8,10-11,13-14H2,1H3
• InChIKey: PWBSBDYAQZVEST-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(cyclopropylmethyl)-8-[(5-methoxy-4-oxo-4H-pyran-2-yl)methyl]-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-(cyclopropylmethyl)-8-[(5-methoxy-4-oxopyran-2-yl)methyl]-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 2-(cyclopropylmethyl)-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): -0.33270073
• LogD (pH = 7.4): 1.0065476
• Log P: 1.14212
• 摩尔折射率: 100.6938 cm^3
• 极化性: 38.3777 Å^3
• 极化表面积: 59.08 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: 5
• 质子供体: 0
• Log P: 1.57
• LOG S: -3.17
• 极化表面积: 62.99 Å^2
• 可自由旋转的化学键: 5