2-benzyl-8-[(2,2-dimethyloxan-4-yl)methyl]-2,8-diazaspiro[4.5]decan-3-one

• ChemBase编号: 344173
• 分子式: C23H34N2O2
• 平均质量: 370.52826
• 单一同位素质量: 370.26202834
• SMILES: N1(C(=O)CC2(C1)CCN(CC1CC(OCC1)(C)C)CC2)Cc1ccccc1
• Canonical SMILES: O=C1CC2(CN1Cc1ccccc1)CCN(CC2)CC1CCOC(C1)(C)C
• InChI: InChI=1S/C23H34N2O2/c1-22(2)14-20(8-13-27-22)16-24-11-9-23(10-12-24)15-21(26)25(18-23)17-19-6-4-3-5-7-19/h3-7,20H,8-18H2,1-2H3
• InChIKey: GHENEJBZIFSRCK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-benzyl-8-[(2,2-dimethyloxan-4-yl)methyl]-2,8-diazaspiro[4.5]decan-3-one
• IUPAC传统名: 2-benzyl-8-[(2,2-dimethyloxan-4-yl)methyl]-2,8-diazaspiro[4.5]decan-3-one
• 别名: 2-benzyl-8-[(2,2-dimethyltetrahydro-2H-pyran-4-yl)methyl]-2,8-diazaspiro[4.5]decan-3-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.9932479
• LogD (pH = 7.4): -0.14863856
• Log P: 2.4735558
• 摩尔折射率: 109.5123 cm^3
• 极化性: 42.879932 Å^3
• 极化表面积: 32.78 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: 3
• 质子供体: 0
• Log P: 3.41
• LOG S: -4.81
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 4