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

• ChemBase编号: 753697
• 分子式: C21H29N3O2S
• 平均质量: 387.53886
• 单一同位素质量: 387.19804818
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)C1CCSC1)CCc1ccccc1)CC
• Canonical SMILES: CCN1C(=O)N(C2(C1=O)CCN(CC2)C1CCSC1)CCc1ccccc1
• InChI: InChI=1S/C21H29N3O2S/c1-2-23-19(25)21(10-13-22(14-11-21)18-9-15-27-16-18)24(20(23)26)12-8-17-6-4-3-5-7-17/h3-7,18H,2,8-16H2,1H3
• InChIKey: VJPXAMDTLUCWFV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 4
• 质子受体: 3
• 质子供体: 0
• Log P: 1.99
• LOG S: -3.62
• 极化表面积: 43.86 Å^2

JChem

• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.97084755
• LogD (pH = 7.4): 0.59383297
• Log P: 2.2588203
• 摩尔折射率: 110.1883 cm^3
• 极化性: 42.770107 Å^3
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 5