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

• ChemBase编号: 793395
• 分子式: C18H29N5O3
• 平均质量: 363.45456
• 单一同位素质量: 363.22703981
• SMILES: N1(C(=O)N(C2(C1=O)CCN(Cc1cn(nc1)C)CC2)CCOC)C(C)C
• Canonical SMILES: COCCN1C(=O)N(C(=O)C21CCN(CC2)Cc1cnn(c1)C)C(C)C
• InChI: InChI=1S/C18H29N5O3/c1-14(2)23-16(24)18(22(17(23)25)9-10-26-4)5-7-21(8-6-18)13-15-11-19-20(3)12-15/h11-12,14H,5-10,13H2,1-4H3
• InChIKey: IQXJNCWGLLDRKS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methoxyethyl)-8-[(1-methyl-1H-pyrazol-4-yl)methyl]-3-(propan-2-yl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 3-isopropyl-1-(2-methoxyethyl)-8-[(1-methylpyrazol-4-yl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 3-isopropyl-1-(2-methoxyethyl)-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): -2.3923244
• LogD (pH = 7.4): -0.62274003
• Log P: 0.13082558
• 摩尔折射率: 110.0573 cm^3
• 极化性: 37.89681 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: 0.05
• LOG S: -1.55
• 极化表面积: 70.91 Å^2
• 可自由旋转的化学键: 4