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

• ChemBase编号: 713322
• 分子式: C21H31N3O3S
• 平均质量: 405.55414
• 单一同位素质量: 405.20861287
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)C(CSC)C)CC)Cc1cc(OC)ccc1
• Canonical SMILES: CSCC(N1CCC2(CC1)N(CC)C(=O)N(C2=O)Cc1cccc(c1)OC)C
• InChI: InChI=1S/C21H31N3O3S/c1-5-24-20(26)23(14-17-7-6-8-18(13-17)27-3)19(25)21(24)9-11-22(12-10-21)16(2)15-28-4/h6-8,13,16H,5,9-12,14-15H2,1-4H3
• InChIKey: DZIXTBQOSKUTDQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-3-[(3-methoxyphenyl)methyl]-8-[1-(methylsulfanyl)propan-2-yl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 1-ethyl-3-[(3-methoxyphenyl)methyl]-8-[1-(methylsulfanyl)propan-2-yl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 1-ethyl-3-(3-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): -0.8820215
• LogD (pH = 7.4): 0.638737
• Log P: 2.3846388
• 摩尔折射率: 113.6995 cm^3
• 极化性: 44.17497 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

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.27
• LOG S: -3.2
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 4