8-[(3-chlorophenyl)methyl]-1-(3-methylbutyl)-3-(2-methylpropyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

• ChemBase编号: 320072
• 分子式: C23H34ClN3O2
• 平均质量: 419.98796
• 单一同位素质量: 419.23395502
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)Cc1cc(Cl)ccc1)CCC(C)C)CC(C)C
• Canonical SMILES: CC(CCN1C(=O)N(C(=O)C21CCN(CC2)Cc1cccc(c1)Cl)CC(C)C)C
• InChI: InChI=1S/C23H34ClN3O2/c1-17(2)8-11-27-22(29)26(15-18(3)4)21(28)23(27)9-12-25(13-10-23)16-19-6-5-7-20(24)14-19/h5-7,14,17-18H,8-13,15-16H2,1-4H3
• InChIKey: OCEDYEOJLRBSCK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[(3-chlorophenyl)methyl]-1-(3-methylbutyl)-3-(2-methylpropyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 8-[(3-chlorophenyl)methyl]-1-(3-methylbutyl)-3-(2-methylpropyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 8-(3-chlorobenzyl)-3-isobutyl-1-(3-methylbutyl)-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): 1.9429132
• LogD (pH = 7.4): 3.709811
• Log P: 4.435824
• 摩尔折射率: 117.9142 cm^3
• 极化性: 45.98156 Å^3
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 4.98
• LOG S: -4.63
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 5