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

• ChemBase编号: 556035
• 分子式: C24H35N3O3S
• 平均质量: 445.618
• 单一同位素质量: 445.239913
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)C1CCSC1)CCc1ccc(cc1)OC)CC(C)C
• Canonical SMILES: COc1ccc(cc1)CCN1C(=O)N(C(=O)C21CCN(CC2)C1CSCC1)CC(C)C
• InChI: InChI=1S/C24H35N3O3S/c1-18(2)16-26-22(28)24(10-13-25(14-11-24)20-9-15-31-17-20)27(23(26)29)12-8-19-4-6-21(30-3)7-5-19/h4-7,18,20H,8-17H2,1-3H3
• InChIKey: CALDEDXQMSTDIM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(4-methoxyphenyl)ethyl]-3-(2-methylpropyl)-8-(thiolan-3-yl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 1-[2-(4-methoxyphenyl)ethyl]-3-(2-methylpropyl)-8-(thiolan-3-yl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 3-isobutyl-1-[2-(4-methoxyphenyl)ethyl]-8-(tetrahydro-3-thienyl)-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): -0.24102362
• LogD (pH = 7.4): 1.3236569
• Log P: 2.9886441
• 摩尔折射率: 125.6471 cm^3
• 极化性: 48.972263 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: 2.83
• LOG S: -4.02
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 5