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

• ChemBase编号: 785635
• 分子式: C27H37N5O2
• 平均质量: 463.61498
• 单一同位素质量: 463.29472545
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)C(CCn1nccc1)C)CC(C)C)C1Cc2c(C1)cccc2
• Canonical SMILES: CC(CN1C(=O)N(C(=O)C21CCN(CC2)C(CCn1cccn1)C)C1Cc2c(C1)cccc2)C
• InChI: InChI=1S/C27H37N5O2/c1-20(2)19-31-26(34)32(24-17-22-7-4-5-8-23(22)18-24)25(33)27(31)10-15-29(16-11-27)21(3)9-14-30-13-6-12-28-30/h4-8,12-13,20-21,24H,9-11,14-19H2,1-3H3
• InChIKey: ONJFDYCYHHDHHX-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-[4-(1H-pyrazol-1-yl)butan-2-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-[4-(pyrazol-1-yl)butan-2-yl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 3-(2,3-dihydro-1H-inden-2-yl)-1-isobutyl-8-[1-methyl-3-(1H-pyrazol-1-yl)propyl]-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): -0.06216647
• LogD (pH = 7.4): 1.2458898
• Log P: 3.3152938
• 摩尔折射率: 144.6986 cm^3
• 极化性: 51.552975 Å^3
• 极化表面积: 61.68 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.02
• LOG S: -5.08
• 极化表面积: 61.68 Å^2
• 可自由旋转的化学键: 6