8-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]-1-(3-methylbutyl)-3-[3-(pyridin-4-yl)propyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione

• ChemBase编号: 728232
• 分子式: C26H38N6O2
• 平均质量: 466.61892
• 单一同位素质量: 466.30562449
• SMILES: N1(C(=O)N(C2(C1=O)CCN(Cc1c(nn(c1)C)C)CC2)CCC(C)C)CCCc1ccncc1
• Canonical SMILES: CC(CCN1C(=O)N(C(=O)C21CCN(CC2)Cc1cn(nc1C)C)CCCc1ccncc1)C
• InChI: InChI=1S/C26H38N6O2/c1-20(2)9-15-32-25(34)31(14-5-6-22-7-12-27-13-8-22)24(33)26(32)10-16-30(17-11-26)19-23-18-29(4)28-21(23)3/h7-8,12-13,18,20H,5-6,9-11,14-17,19H2,1-4H3
• InChIKey: HSMQHQQBOKVUFN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.4349309
• LogD (pH = 7.4): 1.4526368
• Log P: 2.3867369
• 摩尔折射率: 144.6718 cm^3
• 极化性: 51.303547 Å^3
• 极化表面积: 74.57 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.13
• LOG S: -4.91
• 极化表面积: 74.57 Å^2
• 可自由旋转的化学键: 8