3-[2-(4-ethyl-3,5-dimethyl-1H-pyrazol-1-yl)acetyl]-3,9-diazaspiro[5.6]dodecan-10-one

• ChemBase编号: 638548
• 分子式: C19H30N4O2
• 平均质量: 346.4671
• 单一同位素质量: 346.23687622
• SMILES: n1(nc(c(c1C)CC)C)CC(=O)N1CCC2(CC1)CCC(=O)NCC2
• Canonical SMILES: CCc1c(C)nn(c1C)CC(=O)N1CCC2(CC1)CCNC(=O)CC2
• InChI: InChI=1S/C19H30N4O2/c1-4-16-14(2)21-23(15(16)3)13-18(25)22-11-8-19(9-12-22)6-5-17(24)20-10-7-19/h4-13H2,1-3H3,(H,20,24)
• InChIKey: MBUJVMRXPXHYAH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(4-ethyl-3,5-dimethyl-1H-pyrazol-1-yl)acetyl]-3,9-diazaspiro[5.6]dodecan-10-one
• IUPAC传统名: 3-[2-(4-ethyl-3,5-dimethylpyrazol-1-yl)acetyl]-3,9-diazaspiro[5.6]dodecan-10-one
• 别名: 3-[(4-ethyl-3,5-dimethyl-1H-pyrazol-1-yl)acetyl]-3,9-diazaspiro[5.6]dodecan-10-one

理论计算性质

JChem

• Acid pKa: 14.433239
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.7558012
• LogD (pH = 7.4): 0.7579216
• Log P: 0.75794876
• 摩尔折射率: 109.0654 cm^3
• 极化性: 37.33644 Å^3
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.1
• LOG S: -2.67
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 3