2-(3,5-dimethyl-1H-pyrazol-4-yl)-1-{3,7-dimethyl-3,7,11-triazaspiro[5.6]dodecan-11-yl}ethan-1-one

• ChemBase编号: 656825
• 分子式: C18H31N5O
• 平均质量: 333.47164
• 单一同位素质量: 333.25286064
• SMILES: c1(CC(=O)N2CC3(N(CCC2)C)CCN(CC3)C)c([nH]nc1C)C
• Canonical SMILES: CN1CCC2(CC1)CN(CCCN2C)C(=O)Cc1c(C)n[nH]c1C
• InChI: InChI=1S/C18H31N5O/c1-14-16(15(2)20-19-14)12-17(24)23-9-5-8-22(4)18(13-23)6-10-21(3)11-7-18/h5-13H2,1-4H3,(H,19,20)
• InChIKey: BLVCTTWMDPSFLK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3,5-dimethyl-1H-pyrazol-4-yl)-1-{3,7-dimethyl-3,7,11-triazaspiro[5.6]dodecan-11-yl}ethan-1-one
• IUPAC传统名: 2-(3,5-dimethyl-1H-pyrazol-4-yl)-1-{3,7-dimethyl-3,7,11-triazaspiro[5.6]dodecan-11-yl}ethanone
• 别名: 11-[(3,5-dimethyl-1H-pyrazol-4-yl)acetyl]-3,7-dimethyl-3,7,11-triazaspiro[5.6]dodecane

理论计算性质

JChem

• Acid pKa: 15.111214
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -4.9054155
• LogD (pH = 7.4): -2.251416
• Log P: -0.25582674
• 摩尔折射率: 98.666 cm^3
• 极化性: 37.401646 Å^3
• 极化表面积: 55.47 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.69
• LOG S: -3.08
• 极化表面积: 55.47 Å^2
• 可自由旋转的化学键: 2