3-(2,3-dihydro-1H-inden-2-yl)-1-(2-methylpropyl)-8-(thiolan-3-yl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

• ChemBase编号: 331614
• 分子式: C24H33N3O2S
• 平均质量: 427.60272
• 单一同位素质量: 427.22934831
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)C1CCSC1)CC(C)C)C1Cc2c(C1)cccc2
• Canonical SMILES: CC(CN1C(=O)N(C(=O)C21CCN(CC2)C1CSCC1)C1Cc2c(C1)cccc2)C
• InChI: InChI=1S/C24H33N3O2S/c1-17(2)15-26-23(29)27(21-13-18-5-3-4-6-19(18)14-21)22(28)24(26)8-10-25(11-9-24)20-7-12-30-16-20/h3-6,17,20-21H,7-16H2,1-2H3
• InChIKey: IHLXTICOWICKDP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2,3-dihydro-1H-inden-2-yl)-1-(2-methylpropyl)-8-(thiolan-3-yl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 3-(2,3-dihydro-1H-inden-2-yl)-1-(2-methylpropyl)-8-(thiolan-3-yl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 3-(2,3-dihydro-1H-inden-2-yl)-1-isobutyl-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): 0.016303286
• LogD (pH = 7.4): 1.5809839
• Log P: 3.245971
• 摩尔折射率: 122.1637 cm^3
• 极化性: 47.563213 Å^3
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.71
• LOG S: -5.12
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 3