2-cyclobutyl-9-[(2,2-dimethyloxan-4-yl)methyl]-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 528837
• 分子式: C21H36N2O2
• 平均质量: 348.52274
• 单一同位素质量: 348.2776784
• SMILES: N1(C(=O)CCC2(C1)CCN(CC1CC(OCC1)(C)C)CC2)C1CCC1
• Canonical SMILES: O=C1CCC2(CN1C1CCC1)CCN(CC2)CC1CCOC(C1)(C)C
• InChI: InChI=1S/C21H36N2O2/c1-20(2)14-17(7-13-25-20)15-22-11-9-21(10-12-22)8-6-19(24)23(16-21)18-4-3-5-18/h17-18H,3-16H2,1-2H3
• InChIKey: IEDWTYSJZKNQFB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclobutyl-9-[(2,2-dimethyloxan-4-yl)methyl]-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-cyclobutyl-9-[(2,2-dimethyloxan-4-yl)methyl]-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 2-cyclobutyl-9-[(2,2-dimethyltetrahydro-2H-pyran-4-yl)methyl]-2,9-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.3724246
• LogD (pH = 7.4): -0.63903826
• Log P: 2.1037846
• 摩尔折射率: 101.3129 cm^3
• 极化性: 39.91824 Å^3
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.92
• LOG S: -4.24
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 3