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

• ChemBase编号: 705466
• 分子式: C24H37N3O3S
• 平均质量: 447.63388
• 单一同位素质量: 447.25556306
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)C(CSC)C)CCc1ccc(cc1)OC)CC(C)C
• Canonical SMILES: CSCC(N1CCC2(CC1)N(CCc1ccc(cc1)OC)C(=O)N(C2=O)CC(C)C)C
• InChI: InChI=1S/C24H37N3O3S/c1-18(2)16-26-22(28)24(11-14-25(15-12-24)19(3)17-31-5)27(23(26)29)13-10-20-6-8-21(30-4)9-7-20/h6-9,18-19H,10-17H2,1-5H3
• InChIKey: LXBMMYBYDKTINB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(4-methoxyphenyl)ethyl]-3-(2-methylpropyl)-8-[1-(methylsulfanyl)propan-2-yl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 1-[2-(4-methoxyphenyl)ethyl]-3-(2-methylpropyl)-8-[1-(methylsulfanyl)propan-2-yl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 3-isobutyl-1-[2-(4-methoxyphenyl)ethyl]-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): 0.29413497
• LogD (pH = 7.4): 1.8148936
• Log P: 3.5607953
• 摩尔折射率: 127.4501 cm^3
• 极化性: 49.698288 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: 3.53
• LOG S: -3.71
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 6