4-[(5-tert-butyl-1H-pyrazol-3-yl)methyl]-9-ethyl-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one

• ChemBase编号: 671785
• 分子式: C20H35N5O
• 平均质量: 361.5248
• 单一同位素质量: 361.28416077
• SMILES: c1([nH]nc(c1)CN1CC2(N(CC1)C)CCN(C(=O)CC2)CC)C(C)(C)C
• Canonical SMILES: CCN1CCC2(CCC1=O)CN(CCN2C)Cc1n[nH]c(c1)C(C)(C)C
• InChI: InChI=1S/C20H35N5O/c1-6-25-10-9-20(8-7-18(25)26)15-24(12-11-23(20)5)14-16-13-17(22-21-16)19(2,3)4/h13H,6-12,14-15H2,1-5H3,(H,21,22)
• InChIKey: YAHMFUSFWNVRJZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(5-tert-butyl-1H-pyrazol-3-yl)methyl]-9-ethyl-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one
• IUPAC传统名: 4-[(5-tert-butyl-1H-pyrazol-3-yl)methyl]-9-ethyl-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one
• 别名: 4-[(5-tert-butyl-1H-pyrazol-3-yl)methyl]-9-ethyl-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one

理论计算性质

Provided by Chembridge

• Log P: 1.6
• LOG S: -3.2
• 极化表面积: 55.47 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 4
• 质子供体: 1

JChem

• 摩尔折射率: 106.7188 cm^3
• 极化性: 41.163895 Å^3
• 极化表面积: 55.47 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 13.915042
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.4531165
• LogD (pH = 7.4): 0.28292316
• Log P: 1.4853207