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

• ChemBase编号: 522701
• 分子式: C30H35N5O2
• 平均质量: 497.6312
• 单一同位素质量: 497.27907539
• SMILES: N1(C(=O)N(C2(C1=O)CCN(Cc1c(n[nH]c1)c1ccccc1)CC2)CC(C)C)C1Cc2c(C1)cccc2
• Canonical SMILES: CC(CN1C(=O)N(C(=O)C21CCN(CC2)Cc1c[nH]nc1c1ccccc1)C1Cc2c(C1)cccc2)C
• InChI: InChI=1S/C30H35N5O2/c1-21(2)19-34-29(37)35(26-16-23-10-6-7-11-24(23)17-26)28(36)30(34)12-14-33(15-13-30)20-25-18-31-32-27(25)22-8-4-3-5-9-22/h3-11,18,21,26H,12-17,19-20H2,1-2H3,(H,31,32)
• InChIKey: WNWQRXTVXWTNMR-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-[(3-phenyl-1H-pyrazol-4-yl)methyl]-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-[(3-phenyl-1H-pyrazol-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-[(3-phenyl-1H-pyrazol-4-yl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione

理论计算性质

JChem

• Acid pKa: 14.475458
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6189097
• LogD (pH = 7.4): 3.312392
• Log P: 4.670911
• 摩尔折射率: 145.4862 cm^3
• 极化性: 57.070877 Å^3
• 极化表面积: 72.54 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: 1
• Log P: 4.07
• LOG S: -6.12
• 极化表面积: 72.54 Å^2
• 可自由旋转的化学键: 5