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

• ChemBase编号: 679041
• 分子式: C23H32N4O3
• 平均质量: 412.52518
• 单一同位素质量: 412.2474409
• SMILES: c1(nn(c(c1)C)C)C(=O)N1CC2(CN(Cc3c(c(OC)ccc3)OC)CCC2)CC1
• Canonical SMILES: COc1c(cccc1OC)CN1CCCC2(C1)CCN(C2)C(=O)c1nn(c(c1)C)C
• InChI: InChI=1S/C23H32N4O3/c1-17-13-19(24-25(17)2)22(28)27-12-10-23(16-27)9-6-11-26(15-23)14-18-7-5-8-20(29-3)21(18)30-4/h5,7-8,13H,6,9-12,14-16H2,1-4H3
• InChIKey: HXHFTNQZZFQGFB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.2311106
• LogD (pH = 7.4): 1.5336534
• Log P: 2.241423
• 摩尔折射率: 128.9315 cm^3
• 极化性: 44.779655 Å^3
• 极化表面积: 59.83 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.08
• LOG S: -3.93
• 极化表面积: 59.83 Å^2
• 可自由旋转的化学键: 3