8-[(4-methoxy-2,5-dimethylphenyl)methyl]-1-(3-methylbutyl)-3-(propan-2-yl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

• ChemBase编号: 615808
• 分子式: C25H39N3O3
• 平均质量: 429.59546
• 单一同位素质量: 429.29914212
• SMILES: N1(C(=O)N(C2(C1=O)CCN(Cc1cc(c(cc1C)OC)C)CC2)CCC(C)C)C(C)C
• Canonical SMILES: COc1cc(C)c(cc1C)CN1CCC2(CC1)N(CCC(C)C)C(=O)N(C2=O)C(C)C
• InChI: InChI=1S/C25H39N3O3/c1-17(2)8-11-27-24(30)28(18(3)4)23(29)25(27)9-12-26(13-10-25)16-21-14-20(6)22(31-7)15-19(21)5/h14-15,17-18H,8-13,16H2,1-7H3
• InChIKey: CQTJUJOTESAZIA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[(4-methoxy-2,5-dimethylphenyl)methyl]-1-(3-methylbutyl)-3-(propan-2-yl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 3-isopropyl-8-[(4-methoxy-2,5-dimethylphenyl)methyl]-1-(3-methylbutyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 3-isopropyl-8-(4-methoxy-2,5-dimethylbenzyl)-1-(3-methylbutyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

理论计算性质

JChem

• LogD (pH = 7.4): 2.7721553
• Log P: 4.2300305
• 摩尔折射率: 125.0782 cm^3
• 极化性: 48.322784 Å^3
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.1138347

Provided by Chembridge

• Log P: 4.52
• LOG S: -4.3
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 4
• 质子供体: 0