N-(2-hydroxyethyl)-2-methyl-N-[(trimethyl-1H-pyrazol-4-yl)methyl]-2,8-diazaspiro[4.5]decane-3-carboxamide

• ChemBase编号: 621432
• 分子式: C19H33N5O2
• 平均质量: 363.49762
• 单一同位素质量: 363.26342532
• SMILES: c1(c(n(nc1C)C)C)CN(C(=O)C1N(CC2(C1)CCNCC2)C)CCO
• Canonical SMILES: OCCN(C(=O)C1CC2(CN1C)CCNCC2)Cc1c(C)nn(c1C)C
• InChI: InChI=1S/C19H33N5O2/c1-14-16(15(2)23(4)21-14)12-24(9-10-25)18(26)17-11-19(13-22(17)3)5-7-20-8-6-19/h17,20,25H,5-13H2,1-4H3
• InChIKey: ZGGHZWCDXYZDNX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-hydroxyethyl)-2-methyl-N-[(trimethyl-1H-pyrazol-4-yl)methyl]-2,8-diazaspiro[4.5]decane-3-carboxamide
• IUPAC传统名: N-(2-hydroxyethyl)-2-methyl-N-[(trimethylpyrazol-4-yl)methyl]-2,8-diazaspiro[4.5]decane-3-carboxamide
• 别名: N-(2-hydroxyethyl)-2-methyl-N-[(1,3,5-trimethyl-1H-pyrazol-4-yl)methyl]-2,8-diazaspiro[4.5]decane-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.573489
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -6.572825
• LogD (pH = 7.4): -4.3221183
• Log P: -0.67749184
• 摩尔折射率: 114.624 cm^3
• 极化性: 39.78904 Å^3
• 极化表面积: 73.63 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.15
• LOG S: -3.03
• 极化表面积: 73.63 Å^2
• 可自由旋转的化学键: 5