2-(1,5-dimethyl-1H-pyrazole-3-carbonyl)-7-[(3-methoxyphenyl)methyl]-2,7-diazaspiro[4.5]decane

• ChemBase编号: 659083
• 分子式: C22H30N4O2
• 平均质量: 382.4992
• 单一同位素质量: 382.23687622
• SMILES: c1(nn(c(c1)C)C)C(=O)N1CC2(CN(Cc3cc(OC)ccc3)CCC2)CC1
• Canonical SMILES: COc1cccc(c1)CN1CCCC2(C1)CCN(C2)C(=O)c1nn(c(c1)C)C
• InChI: InChI=1S/C22H30N4O2/c1-17-12-20(23-24(17)2)21(27)26-11-9-22(16-26)8-5-10-25(15-22)14-18-6-4-7-19(13-18)28-3/h4,6-7,12-13H,5,8-11,14-16H2,1-3H3
• InChIKey: KQZCRFFOXNXROP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1,5-dimethyl-1H-pyrazole-3-carbonyl)-7-[(3-methoxyphenyl)methyl]-2,7-diazaspiro[4.5]decane
• IUPAC传统名: 2-(1,5-dimethylpyrazole-3-carbonyl)-7-[(3-methoxyphenyl)methyl]-2,7-diazaspiro[4.5]decane
• 别名: 2-[(1,5-dimethyl-1H-pyrazol-3-yl)carbonyl]-7-(3-methoxybenzyl)-2,7-diazaspiro[4.5]decane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.45811996
• LogD (pH = 7.4): 1.296723
• Log P: 2.399094
• 摩尔折射率: 122.4683 cm^3
• 极化性: 42.254326 Å^3
• 极化表面积: 50.6 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: 5
• 质子供体: 0
• Log P: 2.34
• LOG S: -3.79
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 3