1-methyl-8-{[4-(2-methylphenyl)phenyl]methyl}-3-(propan-2-yl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

• ChemBase编号: 480494
• 分子式: C25H31N3O2
• 平均质量: 405.53254
• 单一同位素质量: 405.24162725
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)Cc1ccc(c2c(C)cccc2)cc1)C)C(C)C
• Canonical SMILES: CC(N1C(=O)N(C2(C1=O)CCN(CC2)Cc1ccc(cc1)c1ccccc1C)C)C
• InChI: InChI=1S/C25H31N3O2/c1-18(2)28-23(29)25(26(4)24(28)30)13-15-27(16-14-25)17-20-9-11-21(12-10-20)22-8-6-5-7-19(22)3/h5-12,18H,13-17H2,1-4H3
• InChIKey: INJYZYXAPSKBLK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-8-{[4-(2-methylphenyl)phenyl]methyl}-3-(propan-2-yl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 3-isopropyl-1-methyl-8-{[4-(2-methylphenyl)phenyl]methyl}-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 3-isopropyl-1-methyl-8-[(2'-methyl-4-biphenylyl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.74443316
• LogD (pH = 7.4): 2.3675945
• Log P: 3.9105878
• 摩尔折射率: 120.2878 cm^3
• 极化性: 47.649754 Å^3
• 极化表面积: 43.86 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: 3.75
• LOG S: -5.04
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 3