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

• ChemBase编号: 319357
• 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(CC2)CC(CC)CC)CC(C)C)Cc1ccc(cc1)OC
• Canonical SMILES: CCC(CN1CCC2(CC1)N(CC(C)C)C(=O)N(C2=O)Cc1ccc(cc1)OC)CC
• InChI: InChI=1S/C25H39N3O3/c1-6-20(7-2)17-26-14-12-25(13-15-26)23(29)27(24(30)28(25)16-19(3)4)18-21-8-10-22(31-5)11-9-21/h8-11,19-20H,6-7,12-18H2,1-5H3
• InChIKey: DQXHIYWYPJGRMT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(2-ethylbutyl)-3-[(4-methoxyphenyl)methyl]-1-(2-methylpropyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 8-(2-ethylbutyl)-3-[(4-methoxyphenyl)methyl]-1-(2-methylpropyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 8-(2-ethylbutyl)-1-isobutyl-3-(4-methoxybenzyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.74352145
• LogD (pH = 7.4): 1.7086558
• Log P: 4.1966305
• 摩尔折射率: 124.0966 cm^3
• 极化性: 48.476322 Å^3
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.7
• LOG S: -4.12
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 5