2-(2-hydroxyethyl)-8-[3-(4-methyl-1H-pyrazol-1-yl)propanoyl]-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 366693
• 分子式: C18H28N4O3
• 平均质量: 348.43992
• 单一同位素质量: 348.21614078
• SMILES: N1(C(=O)CCC2(C1)CN(C(=O)CCn1ncc(c1)C)CCC2)CCO
• Canonical SMILES: OCCN1CC2(CCCN(C2)C(=O)CCn2ncc(c2)C)CCC1=O
• InChI: InChI=1S/C18H28N4O3/c1-15-11-19-22(12-15)8-4-17(25)20-7-2-5-18(13-20)6-3-16(24)21(14-18)9-10-23/h11-12,23H,2-10,13-14H2,1H3
• InChIKey: RMVJISNPCQTOIS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-hydroxyethyl)-8-[3-(4-methyl-1H-pyrazol-1-yl)propanoyl]-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-(2-hydroxyethyl)-8-[3-(4-methylpyrazol-1-yl)propanoyl]-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 2-(2-hydroxyethyl)-8-[3-(4-methyl-1H-pyrazol-1-yl)propanoyl]-2,8-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• Acid pKa: 15.574227
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.37984166
• LogD (pH = 7.4): -0.37971994
• Log P: -0.3797184
• 摩尔折射率: 105.7026 cm^3
• 极化性: 36.30312 Å^3
• 极化表面积: 78.67 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: 4
• 质子供体: 1
• Log P: 0.15
• LOG S: -3.18
• 极化表面积: 78.67 Å^2
• 可自由旋转的化学键: 5