8-[(3,4-dimethylphenyl)methyl]-1-(3-methylbutyl)-3-(propan-2-yl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

• ChemBase编号: 334629
• 分子式: C24H37N3O2
• 平均质量: 399.56948
• 单一同位素质量: 399.28857744
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)Cc1cc(c(cc1)C)C)CCC(C)C)C(C)C
• Canonical SMILES: CC(CCN1C(=O)N(C(=O)C21CCN(CC2)Cc1ccc(c(c1)C)C)C(C)C)C
• InChI: InChI=1S/C24H37N3O2/c1-17(2)9-12-26-23(29)27(18(3)4)22(28)24(26)10-13-25(14-11-24)16-21-8-7-19(5)20(6)15-21/h7-8,15,17-18H,9-14,16H2,1-6H3
• InChIKey: BUWDIVSTRDUAGR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[(3,4-dimethylphenyl)methyl]-1-(3-methylbutyl)-3-(propan-2-yl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 8-[(3,4-dimethylphenyl)methyl]-3-isopropyl-1-(3-methylbutyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 8-(3,4-dimethylbenzyl)-3-isopropyl-1-(3-methylbutyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

理论计算性质

Provided by Chembridge

• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 3
• 质子供体: 0
• Log P: 4.6
• LOG S: -4.98

JChem

• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.2455752
• LogD (pH = 7.4): 2.8866417
• Log P: 4.387702
• 摩尔折射率: 118.615 cm^3
• 极化性: 45.807537 Å^3
• 极化表面积: 43.86 Å^2