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

• ChemBase编号: 746071
• 分子式: C20H35N5O
• 平均质量: 361.5248
• 单一同位素质量: 361.28416077
• SMILES: n1(nc(c(c1C)CC)C)CC(=O)N1CC2(N(CCC1)C)CCN(CC2)C
• Canonical SMILES: CCc1c(C)nn(c1C)CC(=O)N1CCCN(C2(C1)CCN(CC2)C)C
• InChI: InChI=1S/C20H35N5O/c1-6-18-16(2)21-25(17(18)3)14-19(26)24-11-7-10-23(5)20(15-24)8-12-22(4)13-9-20/h6-15H2,1-5H3
• InChIKey: ZAANXGDVZCSBHP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -3.9516277
• LogD (pH = 7.4): -1.292417
• Log P: 0.6660744
• 摩尔折射率: 118.3012 cm^3
• 极化性: 41.008217 Å^3
• 极化表面积: 44.61 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: 4
• 质子供体: 0
• Log P: 2.96
• LOG S: -4.36
• 极化表面积: 44.61 Å^2
• 可自由旋转的化学键: 3