1-methyl-8-[(2-methylphenyl)methyl]-3-phenyl-1,8-diazaspiro[4.5]decan-2-one

• ChemBase编号: 339135
• 分子式: C23H28N2O
• 平均质量: 348.48122
• 单一同位素质量: 348.22016353
• SMILES: C1(=O)N(C2(CC1c1ccccc1)CCN(Cc1c(C)cccc1)CC2)C
• Canonical SMILES: Cc1ccccc1CN1CCC2(CC1)CC(C(=O)N2C)c1ccccc1
• InChI: InChI=1S/C23H28N2O/c1-18-8-6-7-11-20(18)17-25-14-12-23(13-15-25)16-21(22(26)24(23)2)19-9-4-3-5-10-19/h3-11,21H,12-17H2,1-2H3
• InChIKey: DIODYYJASLHEDT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-8-[(2-methylphenyl)methyl]-3-phenyl-1,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 1-methyl-8-[(2-methylphenyl)methyl]-3-phenyl-1,8-diazaspiro[4.5]decan-2-one
• 别名: 1-methyl-8-(2-methylbenzyl)-3-phenyl-1,8-diazaspiro[4.5]decan-2-one

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.2678747
• LogD (pH = 7.4): 1.8195002
• Log P: 3.5093265
• 摩尔折射率: 106.8186 cm^3
• 极化性: 41.41529 Å^3
• 极化表面积: 23.55 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: 2
• 质子供体: 0
• Log P: 3.77
• LOG S: -4.96
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 3