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

• ChemBase编号: 712992
• 分子式: C20H26N4O3
• 平均质量: 370.44544
• 单一同位素质量: 370.20049071
• SMILES: N1(C(=O)CCC2(C1)CCN(C(=O)C1ON=C(C1)C)CC2)Cc1cnccc1
• Canonical SMILES: CC1=NOC(C1)C(=O)N1CCC2(CC1)CCC(=O)N(C2)Cc1cccnc1
• InChI: InChI=1S/C20H26N4O3/c1-15-11-17(27-22-15)19(26)23-9-6-20(7-10-23)5-4-18(25)24(14-20)13-16-3-2-8-21-12-16/h2-3,8,12,17H,4-7,9-11,13-14H2,1H3
• InChIKey: MGSZIGLNHRENBO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.400558
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.0676646
• LogD (pH = 7.4): 0.15256888
• Log P: 0.15375522
• 摩尔折射率: 99.7024 cm^3
• 极化性: 38.729126 Å^3
• 极化表面积: 75.1 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: 0.72
• LOG S: -1.22
• 极化表面积: 75.1 Å^2
• 可自由旋转的化学键: 3