1-{1-methyl-3-phenyl-1,8-diazaspiro[4.5]decan-8-yl}-2-phenylethane-1,2-dione

• ChemBase编号: 682118
• 分子式: C23H26N2O2
• 平均质量: 362.46474
• 单一同位素质量: 362.19942808
• SMILES: C(=O)(N1CCC2(N(CC(C2)c2ccccc2)C)CC1)C(=O)c1ccccc1
• Canonical SMILES: O=C(C(=O)N1CCC2(CC1)CC(CN2C)c1ccccc1)c1ccccc1
• InChI: InChI=1S/C23H26N2O2/c1-24-17-20(18-8-4-2-5-9-18)16-23(24)12-14-25(15-13-23)22(27)21(26)19-10-6-3-7-11-19/h2-11,20H,12-17H2,1H3
• InChIKey: UTWLPDOBMBMNRY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-methyl-3-phenyl-1,8-diazaspiro[4.5]decan-8-yl}-2-phenylethane-1,2-dione
• IUPAC传统名: 1-{1-methyl-3-phenyl-1,8-diazaspiro[4.5]decan-8-yl}-2-phenylethane-1,2-dione
• 别名: 2-(1-methyl-3-phenyl-1,8-diazaspiro[4.5]dec-8-yl)-2-oxo-1-phenylethanone

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.2573968
• LogD (pH = 7.4): 1.2919412
• Log P: 2.986046
• 摩尔折射率: 107.3196 cm^3
• 极化性: 41.436253 Å^3
• 极化表面积: 40.62 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: 2.76
• LOG S: -4.2
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 3