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

• ChemBase编号: 679686
• 分子式: C23H35N3O3S
• 平均质量: 433.6073
• 单一同位素质量: 433.239913
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)C(CSC)C)CC(C)C)Cc1ccc(cc1)OC
• Canonical SMILES: CSCC(N1CCC2(CC1)N(CC(C)C)C(=O)N(C2=O)Cc1ccc(cc1)OC)C
• InChI: InChI=1S/C23H35N3O3S/c1-17(2)14-26-22(28)25(15-19-6-8-20(29-4)9-7-19)21(27)23(26)10-12-24(13-11-23)18(3)16-30-5/h6-9,17-18H,10-16H2,1-5H3
• InChIKey: RJGOXDAOFAHJNO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(4-methoxyphenyl)methyl]-1-(2-methylpropyl)-8-[1-(methylsulfanyl)propan-2-yl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 3-[(4-methoxyphenyl)methyl]-1-(2-methylpropyl)-8-[1-(methylsulfanyl)propan-2-yl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 1-isobutyl-3-(4-methoxybenzyl)-8-[1-methyl-2-(methylthio)ethyl]-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): 0.005473824
• LogD (pH = 7.4): 1.5262325
• Log P: 3.272134
• 摩尔折射率: 122.6951 cm^3
• 极化性: 47.855293 Å^3
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.2
• LOG S: -3.48
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 5