9-[5-(propan-2-yl)-1,2-oxazole-3-carbonyl]-2-(pyridin-4-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 354956
• 分子式: C22H28N4O3
• 平均质量: 396.48272
• 单一同位素质量: 396.21614078
• SMILES: c1(noc(c1)C(C)C)C(=O)N1CCC2(CN(C(=O)CC2)Cc2ccncc2)CC1
• Canonical SMILES: O=C1CCC2(CN1Cc1ccncc1)CCN(CC2)C(=O)c1noc(c1)C(C)C
• InChI: InChI=1S/C22H28N4O3/c1-16(2)19-13-18(24-29-19)21(28)25-11-7-22(8-12-25)6-3-20(27)26(15-22)14-17-4-9-23-10-5-17/h4-5,9-10,13,16H,3,6-8,11-12,14-15H2,1-2H3
• InChIKey: JEFARYDGZNPAPZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-[5-(propan-2-yl)-1,2-oxazole-3-carbonyl]-2-(pyridin-4-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 9-(5-isopropyl-1,2-oxazole-3-carbonyl)-2-(pyridin-4-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 9-[(5-isopropylisoxazol-3-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): 1.3904307
• LogD (pH = 7.4): 1.498415
• Log P: 1.5000346
• 摩尔折射率: 109.7629 cm^3
• 极化性: 41.488632 Å^3
• 极化表面积: 79.54 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: -0.01
• LOG S: -2.09
• 极化表面积: 79.54 Å^2
• 可自由旋转的化学键: 4