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

• ChemBase编号: 735653
• 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)C1CCSC1)CCc1ccccc1)C(C)C
• Canonical SMILES: CC(N1C(=O)N(C2(C1=O)CCN(CC2)C1CCSC1)CCc1ccccc1)C
• InChI: InChI=1S/C22H31N3O2S/c1-17(2)25-20(26)22(10-13-23(14-11-22)19-9-15-28-16-19)24(21(25)27)12-8-18-6-4-3-5-7-18/h3-7,17,19H,8-16H2,1-2H3
• InChIKey: MUJXCAWXFHNKNI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-phenylethyl)-3-(propan-2-yl)-8-(thiolan-3-yl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 3-isopropyl-1-(2-phenylethyl)-8-(thiolan-3-yl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 3-isopropyl-1-(2-phenylethyl)-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: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.5542725
• LogD (pH = 7.4): 1.0104082
• Log P: 2.6753953
• 摩尔折射率: 114.6071 cm^3
• 极化性: 44.61152 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: 2.3
• LOG S: -4.13
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 4