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

• ChemBase编号: 401697
• 分子式: C25H33N5O2
• 平均质量: 435.56182
• 单一同位素质量: 435.26342532
• SMILES: N1(C(=O)N(C2(C1=O)CCN(Cc1cn(nc1)C)CC2)CC(C)C)C1Cc2c(C1)cccc2
• Canonical SMILES: CC(CN1C(=O)N(C(=O)C21CCN(CC2)Cc1cnn(c1)C)C1Cc2c(C1)cccc2)C
• InChI: InChI=1S/C25H33N5O2/c1-18(2)15-29-24(32)30(22-12-20-6-4-5-7-21(20)13-22)23(31)25(29)8-10-28(11-9-25)17-19-14-26-27(3)16-19/h4-7,14,16,18,22H,8-13,15,17H2,1-3H3
• InChIKey: CKXJCYXVTUYWLW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2,3-dihydro-1H-inden-2-yl)-8-[(1-methyl-1H-pyrazol-4-yl)methyl]-1-(2-methylpropyl)-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-[(1-methylpyrazol-4-yl)methyl]-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-1H-pyrazol-4-yl)methyl]-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): 0.23836023
• LogD (pH = 7.4): 2.0079448
• Log P: 2.761511
• 摩尔折射率: 135.938 cm^3
• 极化性: 47.866806 Å^3
• 极化表面积: 61.68 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: 5
• 质子供体: 0
• Log P: 2.29
• LOG S: -4.67
• 极化表面积: 61.68 Å^2
• 可自由旋转的化学键: 4