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

• ChemBase编号: 517006
• 分子式: C25H35N5O4
• 平均质量: 469.5765
• 单一同位素质量: 469.26890463
• SMILES: N1(C(=O)N(C2(C1=O)CCN(Cc1c(nn(c1)C)C)CC2)CCCOC)Cc1ccc(cc1)OC
• Canonical SMILES: COCCCN1C(=O)N(C(=O)C21CCN(CC2)Cc1cn(nc1C)C)Cc1ccc(cc1)OC
• InChI: InChI=1S/C25H35N5O4/c1-19-21(17-27(2)26-19)18-28-13-10-25(11-14-28)23(31)29(24(32)30(25)12-5-15-33-3)16-20-6-8-22(34-4)9-7-20/h6-9,17H,5,10-16,18H2,1-4H3
• InChIKey: MCZIIDDKQOXOEI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -1.5893933
• LogD (pH = 7.4): 0.1832177
• Log P: 1.1155744
• 摩尔折射率: 141.4226 cm^3
• 极化性: 49.90574 Å^3
• 极化表面积: 80.14 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: 7
• 质子供体: 0
• Log P: 1.22
• LOG S: -3.15
• 极化表面积: 80.14 Å^2
• 可自由旋转的化学键: 7