1-[(3-methyl-1,2-oxazol-5-yl)methyl]-8-(6-methylpyridin-2-yl)-1,8-diazaspiro[4.5]decane

• ChemBase编号: 774600
• 分子式: C19H26N4O
• 平均质量: 326.43594
• 单一同位素质量: 326.21066147
• SMILES: N1(C2(CCN(c3nc(ccc3)C)CC2)CCC1)Cc1onc(c1)C
• Canonical SMILES: Cc1noc(c1)CN1CCCC21CCN(CC2)c1cccc(n1)C
• InChI: InChI=1S/C19H26N4O/c1-15-5-3-6-18(20-15)22-11-8-19(9-12-22)7-4-10-23(19)14-17-13-16(2)21-24-17/h3,5-6,13H,4,7-12,14H2,1-2H3
• InChIKey: OLJVDZVVKRJOFC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3-methyl-1,2-oxazol-5-yl)methyl]-8-(6-methylpyridin-2-yl)-1,8-diazaspiro[4.5]decane
• IUPAC传统名: 1-[(3-methyl-1,2-oxazol-5-yl)methyl]-8-(6-methylpyridin-2-yl)-1,8-diazaspiro[4.5]decane
• 别名: 1-[(3-methyl-5-isoxazolyl)methyl]-8-(6-methyl-2-pyridinyl)-1,8-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): -2.5154855
• LogD (pH = 7.4): 0.47339368
• Log P: 2.0862072
• 摩尔折射率: 96.64 cm^3
• 极化性: 36.311592 Å^3
• 极化表面积: 45.4 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: 0
• Log P: 2.11
• LOG S: -2.37
• 极化表面积: 45.4 Å^2
• 可自由旋转的化学键: 3