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

• ChemBase编号: 443972
• 分子式: C20H32N4O3
• 平均质量: 376.49308
• 单一同位素质量: 376.2474409
• SMILES: n1n(c(c(c1C)CCC(=O)N1CC2(CN(C(=O)CC2)CCO)CCC1)C)C
• Canonical SMILES: OCCN1CC2(CCCN(C2)C(=O)CCc2c(C)nn(c2C)C)CCC1=O
• InChI: InChI=1S/C20H32N4O3/c1-15-17(16(2)22(3)21-15)5-6-18(26)23-10-4-8-20(13-23)9-7-19(27)24(14-20)11-12-25/h25H,4-14H2,1-3H3
• InChIKey: WGCKIWRMJXNZEB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-hydroxyethyl)-8-[3-(trimethyl-1H-pyrazol-4-yl)propanoyl]-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-(2-hydroxyethyl)-8-[3-(trimethylpyrazol-4-yl)propanoyl]-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 2-(2-hydroxyethyl)-8-[3-(1,3,5-trimethyl-1H-pyrazol-4-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): -0.19740807
• LogD (pH = 7.4): -0.1949192
• Log P: -0.19488737
• 摩尔折射率: 115.5272 cm^3
• 极化性: 39.81306 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: 0.52
• LOG S: -2.39
• 极化表面积: 78.67 Å^2
• 可自由旋转的化学键: 5