1-[(2-methyl-1,3-oxazol-4-yl)methyl]-8-(6-methylpyridin-2-yl)-1,8-diazaspiro[4.5]decane

• ChemBase编号: 793489
• 分子式: C19H26N4O
• 平均质量: 326.43594
• 单一同位素质量: 326.21066147
• SMILES: n1c(CN2C3(CCN(c4nc(ccc4)C)CC3)CCC2)coc1C
• Canonical SMILES: Cc1occ(n1)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)13-17-14-24-16(2)21-17/h3,5-6,14H,4,7-13H2,1-2H3
• InChIKey: KHRCLAWWJNLWLM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2-methyl-1,3-oxazol-4-yl)methyl]-8-(6-methylpyridin-2-yl)-1,8-diazaspiro[4.5]decane
• IUPAC传统名: 1-[(2-methyl-1,3-oxazol-4-yl)methyl]-8-(6-methylpyridin-2-yl)-1,8-diazaspiro[4.5]decane
• 别名: 1-[(2-methyl-1,3-oxazol-4-yl)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): -2.2162318
• LogD (pH = 7.4): 0.8607476
• Log P: 1.8167183
• 摩尔折射率: 95.3569 cm^3
• 极化性: 36.310745 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: 1.74
• LOG S: -2.06
• 极化表面积: 45.4 Å^2
• 可自由旋转的化学键: 3