1,9-dimethyl-4-[4-(1H-pyrazol-4-yl)butanoyl]-1,4,9-triazaspiro[5.6]dodecan-10-one

• ChemBase编号: 604680
• 分子式: C18H29N5O2
• 平均质量: 347.45516
• 单一同位素质量: 347.23212519
• SMILES: N1(C(=O)CCCc2c[nH]nc2)CC2(N(CC1)C)CCN(C(=O)CC2)C
• Canonical SMILES: CN1CCC2(CCC1=O)CN(CCN2C)C(=O)CCCc1cn[nH]c1
• InChI: InChI=1S/C18H29N5O2/c1-21-9-8-18(7-6-16(21)24)14-23(11-10-22(18)2)17(25)5-3-4-15-12-19-20-13-15/h12-13H,3-11,14H2,1-2H3,(H,19,20)
• InChIKey: YZLFAHRDYHAEMQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,9-dimethyl-4-[4-(1H-pyrazol-4-yl)butanoyl]-1,4,9-triazaspiro[5.6]dodecan-10-one
• IUPAC传统名: 1,9-dimethyl-4-[4-(1H-pyrazol-4-yl)butanoyl]-1,4,9-triazaspiro[5.6]dodecan-10-one
• 别名: 1,9-dimethyl-4-[4-(1H-pyrazol-4-yl)butanoyl]-1,4,9-triazaspiro[5.6]dodecan-10-one

理论计算性质

Provided by Chembridge

• 极化表面积: 72.54 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 4
• 质子供体: 1
• Log P: 0.7
• LOG S: -2.33

JChem

• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 14.3182
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.4967985
• LogD (pH = 7.4): -0.7596103
• Log P: -0.19211812
• 摩尔折射率: 97.5315 cm^3
• 极化性: 37.260357 Å^3
• 极化表面积: 72.54 Å^2