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

• ChemBase编号: 476652
• 分子式: C20H35N5O
• 平均质量: 361.5248
• 单一同位素质量: 361.28416077
• SMILES: n1n(c(cc1C)C)CCCC(=O)N1CC2(N(CCC1)C)CCN(CC2)C
• Canonical SMILES: CN1CCC2(CC1)CN(CCCN2C)C(=O)CCCn1nc(cc1C)C
• InChI: InChI=1S/C20H35N5O/c1-17-15-18(2)25(21-17)12-5-7-19(26)24-11-6-10-23(4)20(16-24)8-13-22(3)14-9-20/h15H,5-14,16H2,1-4H3
• InChIKey: SWQMXMMITHOGRZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(3,5-dimethyl-1H-pyrazol-1-yl)-1-{3,7-dimethyl-3,7,11-triazaspiro[5.6]dodecan-11-yl}butan-1-one
• IUPAC传统名: 1-{3,7-dimethyl-3,7,11-triazaspiro[5.6]dodecan-11-yl}-4-(3,5-dimethylpyrazol-1-yl)butan-1-one
• 别名: 11-[4-(3,5-dimethyl-1H-pyrazol-1-yl)butanoyl]-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): -4.432487
• LogD (pH = 7.4): -1.7824159
• Log P: 0.23375829
• 摩尔折射率: 118.1134 cm^3
• 极化性: 41.08715 Å^3
• 极化表面积: 44.61 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.35
• LOG S: -3.84
• 极化表面积: 44.61 Å^2
• 可自由旋转的化学键: 4