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

• ChemBase编号: 863625
• 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)Cc3cnccc3)CC2)c(nc(o1)C)C
• Canonical SMILES: O=C1CCC2(CN1Cc1cccnc1)CCN(CC2)C(=O)c1oc(nc1C)C
• InChI: InChI=1S/C21H26N4O3/c1-15-19(28-16(2)23-15)20(27)24-10-7-21(8-11-24)6-5-18(26)25(14-21)13-17-4-3-9-22-12-17/h3-4,9,12H,5-8,10-11,13-14H2,1-2H3
• InChIKey: PMUGBNWJYSVJEC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-(dimethyl-1,3-oxazole-5-carbonyl)-2-(pyridin-3-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 9-(dimethyl-1,3-oxazole-5-carbonyl)-2-(pyridin-3-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 9-[(2,4-dimethyl-1,3-oxazol-5-yl)carbonyl]-2-(pyridin-3-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): -0.29336566
• LogD (pH = 7.4): -0.22209997
• Log P: -0.22109032
• 摩尔折射率: 104.1667 cm^3
• 极化性: 39.577003 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: -1.17
• LOG S: -1.0
• 极化表面积: 79.54 Å^2
• 可自由旋转的化学键: 3