2-[(dimethyl-1,2-oxazol-4-yl)methyl]-8-(6-methylpyridine-3-carbonyl)-2,8-diazaspiro[4.5]decan-3-one

• ChemBase编号: 728635
• 分子式: C21H26N4O3
• 平均质量: 382.45614
• 单一同位素质量: 382.20049071
• SMILES: c1(CN2C(=O)CC3(C2)CCN(C(=O)c2cnc(cc2)C)CC3)c(onc1C)C
• Canonical SMILES: Cc1ccc(cn1)C(=O)N1CCC2(CC1)CN(C(=O)C2)Cc1c(C)noc1C
• InChI: InChI=1S/C21H26N4O3/c1-14-4-5-17(11-22-14)20(27)24-8-6-21(7-9-24)10-19(26)25(13-21)12-18-15(2)23-28-16(18)3/h4-5,11H,6-10,12-13H2,1-3H3
• InChIKey: OZOKSOPNDRRLIJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(dimethyl-1,2-oxazol-4-yl)methyl]-8-(6-methylpyridine-3-carbonyl)-2,8-diazaspiro[4.5]decan-3-one
• IUPAC传统名: 2-[(dimethyl-1,2-oxazol-4-yl)methyl]-8-(6-methylpyridine-3-carbonyl)-2,8-diazaspiro[4.5]decan-3-one
• 别名: 2-[(3,5-dimethylisoxazol-4-yl)methyl]-8-[(6-methylpyridin-3-yl)carbonyl]-2,8-diazaspiro[4.5]decan-3-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.016104726
• LogD (pH = 7.4): 0.04448567
• Log P: 0.04486067
• 摩尔折射率: 105.7213 cm^3
• 极化性: 39.494335 Å^3
• 极化表面积: 79.54 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: 5
• 质子供体: 0
• Log P: 0.13
• LOG S: -3.41
• 极化表面积: 79.54 Å^2
• 可自由旋转的化学键: 3