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

• ChemBase编号: 563115
• 分子式: C23H33N3O3S
• 平均质量: 431.59142
• 单一同位素质量: 431.22426293
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)C1CCSC1)CCc1ccc(cc1)OC)C(C)C
• Canonical SMILES: COc1ccc(cc1)CCN1C(=O)N(C(=O)C21CCN(CC2)C1CSCC1)C(C)C
• InChI: InChI=1S/C23H33N3O3S/c1-17(2)26-21(27)23(10-13-24(14-11-23)19-9-15-30-16-19)25(22(26)28)12-8-18-4-6-20(29-3)7-5-18/h4-7,17,19H,8-16H2,1-3H3
• InChIKey: JDZNMCPERJEJEV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(4-methoxyphenyl)ethyl]-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-(4-methoxyphenyl)ethyl]-8-(thiolan-3-yl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 3-isopropyl-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): -0.71194375
• LogD (pH = 7.4): 0.85273683
• Log P: 2.517724
• 摩尔折射率: 121.0703 cm^3
• 极化性: 47.132076 Å^3
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.22
• LOG S: -3.93
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 4