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

• ChemBase编号: 847593
• 分子式: C28H35N5O3
• 平均质量: 489.6092
• 单一同位素质量: 489.27399001
• SMILES: N1(C(=O)N(C2(C1=O)CCN(Cc1c(nn(c1)C)C)CC2)CCCOC)Cc1cc2c(cc1)cccc2
• Canonical SMILES: COCCCN1C(=O)N(C(=O)C21CCN(CC2)Cc1cn(nc1C)C)Cc1ccc2c(c1)cccc2
• InChI: InChI=1S/C28H35N5O3/c1-21-25(19-30(2)29-21)20-31-14-11-28(12-15-31)26(34)32(27(35)33(28)13-6-16-36-3)18-22-9-10-23-7-4-5-8-24(23)17-22/h4-5,7-10,17,19H,6,11-16,18,20H2,1-3H3
• InChIKey: AHIXMYJKLVNWEU-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-methoxypropyl)-3-(naphthalen-2-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 8-[(1,3-dimethylpyrazol-4-yl)methyl]-1-(3-methoxypropyl)-3-(naphthalen-2-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 8-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]-1-(3-methoxypropyl)-3-(2-naphthylmethyl)-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): -0.44224522
• LogD (pH = 7.4): 1.3303658
• Log P: 2.2627225
• 摩尔折射率: 151.4096 cm^3
• 极化性: 54.86639 Å^3
• 极化表面积: 70.91 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.47
• LOG S: -4.67
• 极化表面积: 70.91 Å^2
• 可自由旋转的化学键: 7