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

• ChemBase编号: 460708
• 分子式: C22H29N5O3
• 平均质量: 411.49736
• 单一同位素质量: 411.22703981
• SMILES: N1(C(=O)N(C2(C1=O)CCN(Cc1cn(nc1)C)CC2)CC)Cc1cc(OC)ccc1
• Canonical SMILES: CCN1C(=O)N(C(=O)C21CCN(CC2)Cc1cnn(c1)C)Cc1cccc(c1)OC
• InChI: InChI=1S/C22H29N5O3/c1-4-27-21(29)26(16-17-6-5-7-19(12-17)30-3)20(28)22(27)8-10-25(11-9-22)15-18-13-23-24(2)14-18/h5-7,12-14H,4,8-11,15-16H2,1-3H3
• InChIKey: JOMPWEWGDWXGHV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-3-[(3-methoxyphenyl)methyl]-8-[(1-methyl-1H-pyrazol-4-yl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 1-ethyl-3-[(3-methoxyphenyl)methyl]-8-[(1-methylpyrazol-4-yl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 1-ethyl-3-(3-methoxybenzyl)-8-[(1-methyl-1H-pyrazol-4-yl)methyl]-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): -1.1951233
• LogD (pH = 7.4): 0.57446134
• Log P: 1.328028
• 摩尔折射率: 125.6708 cm^3
• 极化性: 43.76174 Å^3
• 极化表面积: 70.91 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: 6
• 质子供体: 0
• Log P: 1.16
• LOG S: -2.92
• 极化表面积: 70.91 Å^2
• 可自由旋转的化学键: 4