3-{[3-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]methyl}-7-methyl-3,7,11-triazaspiro[5.6]dodecan-12-one

• ChemBase编号: 428389
• 分子式: C22H31N5O
• 平均质量: 381.51444
• 单一同位素质量: 381.25286064
• SMILES: n1(nc(cc1C)C)c1cc(CN2CCC3(C(=O)NCCCN3C)CC2)ccc1
• Canonical SMILES: Cc1nn(c(c1)C)c1cccc(c1)CN1CCC2(CC1)N(C)CCCNC2=O
• InChI: InChI=1S/C22H31N5O/c1-17-14-18(2)27(24-17)20-7-4-6-19(15-20)16-26-12-8-22(9-13-26)21(28)23-10-5-11-25(22)3/h4,6-7,14-15H,5,8-13,16H2,1-3H3,(H,23,28)
• InChIKey: IPGJIGYFWCQZAJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[3-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]methyl}-7-methyl-3,7,11-triazaspiro[5.6]dodecan-12-one
• IUPAC传统名: 3-{[3-(3,5-dimethylpyrazol-1-yl)phenyl]methyl}-7-methyl-3,7,11-triazaspiro[5.6]dodecan-12-one
• 别名: 3-[3-(3,5-dimethyl-1H-pyrazol-1-yl)benzyl]-7-methyl-3,7,11-triazaspiro[5.6]dodecan-12-one

理论计算性质

JChem

• Acid pKa: 14.40614
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.8853884
• LogD (pH = 7.4): -0.34421352
• Log P: 1.3694974
• 摩尔折射率: 113.8944 cm^3
• 极化性: 43.997826 Å^3
• 极化表面积: 53.4 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: 1
• Log P: 2.05
• LOG S: -3.73
• 极化表面积: 53.4 Å^2
• 可自由旋转的化学键: 3