9-[(3-methyl-1,2-oxazol-5-yl)methyl]-2-(pyridin-4-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 489986
• 分子式: C20H26N4O2
• 平均质量: 354.44604
• 单一同位素质量: 354.20557609
• SMILES: N1(C(=O)CCC2(C1)CCN(Cc1onc(c1)C)CC2)Cc1ccncc1
• Canonical SMILES: Cc1noc(c1)CN1CCC2(CC1)CCC(=O)N(C2)Cc1ccncc1
• InChI: InChI=1S/C20H26N4O2/c1-16-12-18(26-22-16)14-23-10-6-20(7-11-23)5-2-19(25)24(15-20)13-17-3-8-21-9-4-17/h3-4,8-9,12H,2,5-7,10-11,13-15H2,1H3
• InChIKey: HBQOPWGDWMTSHZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-[(3-methyl-1,2-oxazol-5-yl)methyl]-2-(pyridin-4-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 9-[(3-methyl-1,2-oxazol-5-yl)methyl]-2-(pyridin-4-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 9-[(3-methylisoxazol-5-yl)methyl]-2-(pyridin-4-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.9687073
• LogD (pH = 7.4): -0.0877248
• Log P: 0.7219033
• 摩尔折射率: 100.1295 cm^3
• 极化性: 38.300808 Å^3
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.43
• LOG S: -0.85
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 4