8-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]-1-(2-methoxyethyl)-3-(propan-2-yl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

• ChemBase编号: 550425
• 分子式: C19H31N5O3
• 平均质量: 377.48114
• 单一同位素质量: 377.24268988
• SMILES: N1(C(=O)N(C2(C1=O)CCN(Cc1c(n(nc1)C)C)CC2)CCOC)C(C)C
• Canonical SMILES: COCCN1C(=O)N(C(=O)C21CCN(CC2)Cc1cnn(c1C)C)C(C)C
• InChI: InChI=1S/C19H31N5O3/c1-14(2)24-17(25)19(23(18(24)26)10-11-27-5)6-8-22(9-7-19)13-16-12-20-21(4)15(16)3/h12,14H,6-11,13H2,1-5H3
• InChIKey: MLCDCLIVWRMVPA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]-1-(2-methoxyethyl)-3-(propan-2-yl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 8-[(1,5-dimethylpyrazol-4-yl)methyl]-3-isopropyl-1-(2-methoxyethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 8-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]-3-isopropyl-1-(2-methoxyethyl)-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): -2.399677
• LogD (pH = 7.4): -0.6286766
• Log P: 0.3303869
• 摩尔折射率: 115.207 cm^3
• 极化性: 39.654537 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: 0.27
• LOG S: -1.59
• 极化表面积: 70.91 Å^2
• 可自由旋转的化学键: 4