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

• ChemBase编号: 854752
• 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)CCc1ccc(cc1)OC)C(C)C
• Canonical SMILES: CSCC(N1CCC2(CC1)N(CCc1ccc(cc1)OC)C(=O)N(C2=O)C(C)C)C
• InChI: InChI=1S/C23H35N3O3S/c1-17(2)26-21(27)23(11-14-24(15-12-23)18(3)16-30-5)25(22(26)28)13-10-19-6-8-20(29-4)9-7-19/h6-9,17-18H,10-16H2,1-5H3
• InChIKey: HGBPVZGUOOSUID-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(4-methoxyphenyl)ethyl]-8-[1-(methylsulfanyl)propan-2-yl]-3-(propan-2-yl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 3-isopropyl-1-[2-(4-methoxyphenyl)ethyl]-8-[1-(methylsulfanyl)propan-2-yl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 3-isopropyl-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): -0.17678517
• LogD (pH = 7.4): 1.3439735
• Log P: 3.0898752
• 摩尔折射率: 122.8733 cm^3
• 极化性: 47.857426 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: 2.91
• LOG S: -3.9
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 5