8-[(1,5-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: 419357
• 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(n(nc1)C)C)CC2)CCCOC)Cc1cc2c(cc1)cccc2
• Canonical SMILES: COCCCN1C(=O)N(C(=O)C21CCN(CC2)Cc1cnn(c1C)C)Cc1ccc2c(c1)cccc2
• InChI: InChI=1S/C28H35N5O3/c1-21-25(18-29-30(21)2)20-31-14-11-28(12-15-31)26(34)32(27(35)33(28)13-6-16-36-3)19-22-9-10-23-7-4-5-8-24(23)17-22/h4-5,7-10,17-18H,6,11-16,19-20H2,1-3H3
• InChIKey: XOQUKTFICSMINL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[(1,5-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-[(1,5-dimethylpyrazol-4-yl)methyl]-1-(3-methoxypropyl)-3-(naphthalen-2-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 8-[(1,5-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

Provided by Chembridge

• LOG S: -4.77
• 极化表面积: 70.91 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 6
• 质子供体: 0
• Log P: 2.47

JChem

• 摩尔折射率: 151.9678 cm^3
• 极化性: 54.86786 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
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.39915133
• LogD (pH = 7.4): 1.3718491
• Log P: 2.3309135