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

• ChemBase编号: 730704
• 分子式: C25H38N2O2
• 平均质量: 398.58142
• 单一同位素质量: 398.29332847
• SMILES: N1(C(=O)CCC2(C1)CCN(CC1CC(OCC1)(C)C)CC2)CCc1ccccc1
• Canonical SMILES: O=C1CCC2(CN1CCc1ccccc1)CCN(CC2)CC1CCOC(C1)(C)C
• InChI: InChI=1S/C25H38N2O2/c1-24(2)18-22(10-17-29-24)19-26-15-12-25(13-16-26)11-8-23(28)27(20-25)14-9-21-6-4-3-5-7-21/h3-7,22H,8-20H2,1-2H3
• InChIKey: DWJFQPMVYDIYDU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-[(2,2-dimethyloxan-4-yl)methyl]-2-(2-phenylethyl)-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 9-[(2,2-dimethyloxan-4-yl)methyl]-2-(2-phenylethyl)-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 9-[(2,2-dimethyltetrahydro-2H-pyran-4-yl)methyl]-2-(2-phenylethyl)-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): -0.2694232
• LogD (pH = 7.4): 0.46396276
• Log P: 3.2067857
• 摩尔折射率: 118.8683 cm^3
• 极化性: 46.570328 Å^3
• 极化表面积: 32.78 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: 3
• 质子供体: 0
• Log P: 4.18
• LOG S: -5.67
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 5