3-ethyl-1-(2-phenylethyl)-8-(thian-4-yl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

• ChemBase编号: 610501
• 分子式: C22H31N3O2S
• 平均质量: 401.56544
• 单一同位素质量: 401.21369825
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)C1CCSCC1)CCc1ccccc1)CC
• Canonical SMILES: CCN1C(=O)N(C2(C1=O)CCN(CC2)C1CCSCC1)CCc1ccccc1
• InChI: InChI=1S/C22H31N3O2S/c1-2-24-20(26)22(11-14-23(15-12-22)19-9-16-28-17-10-19)25(21(24)27)13-8-18-6-4-3-5-7-18/h3-7,19H,2,8-17H2,1H3
• InChIKey: RDVJAKDLWCCSPS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-ethyl-1-(2-phenylethyl)-8-(thian-4-yl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 3-ethyl-1-(2-phenylethyl)-8-(thian-4-yl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 3-ethyl-1-(2-phenylethyl)-8-(tetrahydro-2H-thiopyran-4-yl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.9294637
• LogD (pH = 7.4): 0.29159203
• Log P: 2.4746873
• 摩尔折射率: 114.8997 cm^3
• 极化性: 44.61102 Å^3
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.09
• LOG S: -4.03
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 4