7-{5-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]pyridin-2-yl}-2-oxa-7-azaspiro[4.5]decane

• ChemBase编号: 349032
• 分子式: C19H26N4O
• 平均质量: 326.43594
• 单一同位素质量: 326.21066147
• SMILES: n1(nc(cc1C)C)Cc1cnc(N2CC3(COCC3)CCC2)cc1
• Canonical SMILES: Cc1cc(n(n1)Cc1ccc(nc1)N1CCCC2(C1)CCOC2)C
• InChI: InChI=1S/C19H26N4O/c1-15-10-16(2)23(21-15)12-17-4-5-18(20-11-17)22-8-3-6-19(13-22)7-9-24-14-19/h4-5,10-11H,3,6-9,12-14H2,1-2H3
• InChIKey: GLMPMCFHXPGUJT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-{5-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]pyridin-2-yl}-2-oxa-7-azaspiro[4.5]decane
• IUPAC传统名: 7-{5-[(3,5-dimethylpyrazol-1-yl)methyl]pyridin-2-yl}-2-oxa-7-azaspiro[4.5]decane
• 别名: 7-{5-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]pyridin-2-yl}-2-oxa-7-azaspiro[4.5]decane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.5821655
• LogD (pH = 7.4): 2.3851275
• Log P: 2.4235017
• 摩尔折射率: 107.7064 cm^3
• 极化性: 36.219917 Å^3
• 极化表面积: 43.18 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: 3
• 质子供体: 0
• Log P: 1.86
• LOG S: -5.33
• 极化表面积: 43.18 Å^2
• 可自由旋转的化学键: 3