9-(dimethyl-1,2-oxazole-4-carbonyl)-2-(pyridin-4-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 716289
• 分子式: C21H26N4O3
• 平均质量: 382.45614
• 单一同位素质量: 382.20049071
• SMILES: c1(C(=O)N2CCC3(CN(C(=O)CC3)Cc3ccncc3)CC2)c(onc1C)C
• Canonical SMILES: O=C1CCC2(CN1Cc1ccncc1)CCN(CC2)C(=O)c1c(C)noc1C
• InChI: InChI=1S/C21H26N4O3/c1-15-19(16(2)28-23-15)20(27)24-11-7-21(8-12-24)6-3-18(26)25(14-21)13-17-4-9-22-10-5-17/h4-5,9-10H,3,6-8,11-14H2,1-2H3
• InChIKey: UENNGRKTSGMZSJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-(dimethyl-1,2-oxazole-4-carbonyl)-2-(pyridin-4-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 9-(dimethyl-1,2-oxazole-4-carbonyl)-2-(pyridin-4-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 9-[(3,5-dimethylisoxazol-4-yl)carbonyl]-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): 0.24844599
• LogD (pH = 7.4): 0.35643944
• Log P: 0.35805917
• 摩尔折射率: 105.7308 cm^3
• 极化性: 39.573593 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: -0.43
• LOG S: -1.63
• 极化表面积: 79.54 Å^2
• 可自由旋转的化学键: 3