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

• ChemBase编号: 629364
• 分子式: C24H31N5O2
• 平均质量: 421.53524
• 单一同位素质量: 421.24777526
• SMILES: N1(C(=O)N(C2(C1=O)CCN(Cc1c(nn(c1)C)C)CC2)CC)C1Cc2c(C1)cccc2
• Canonical SMILES: CCN1C(=O)N(C(=O)C21CCN(CC2)Cc1cn(nc1C)C)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C24H31N5O2/c1-4-28-23(31)29(21-13-18-7-5-6-8-19(18)14-21)22(30)24(28)9-11-27(12-10-24)16-20-15-26(3)25-17(20)2/h5-8,15,21H,4,9-14,16H2,1-3H3
• InChIKey: BRSAUPUOHYBGQB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2,3-dihydro-1H-inden-2-yl)-8-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]-1-ethyl-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 3-(2,3-dihydro-1H-inden-2-yl)-8-[(1,3-dimethylpyrazol-4-yl)methyl]-1-ethyl-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 3-(2,3-dihydro-1H-inden-2-yl)-8-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]-1-ethyl-1,3,8-triazaspiro[4.5]decane-2,4-dione

理论计算性质

JChem

• LogD (pH = 7.4): 1.0730294
• Log P: 2.005386
• 摩尔折射率: 131.5339 cm^3
• 极化性: 45.946655 Å^3
• 极化表面积: 61.68 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.69958156

Provided by Chembridge

• Log P: 1.58
• LOG S: -4.66
• 极化表面积: 61.68 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 5
• 质子供体: 0