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

• ChemBase编号: 589760
• 分子式: C21H26N4O3
• 平均质量: 382.45614
• 单一同位素质量: 382.20049071
• SMILES: c1(noc(c1)C)C(=O)N1CCC2(CN(C(=O)CC2)CCc2ccncc2)CC1
• Canonical SMILES: Cc1onc(c1)C(=O)N1CCC2(CC1)CCC(=O)N(C2)CCc1ccncc1
• InChI: InChI=1S/C21H26N4O3/c1-16-14-18(23-28-16)20(27)24-12-7-21(8-13-24)6-2-19(26)25(15-21)11-5-17-3-9-22-10-4-17/h3-4,9-10,14H,2,5-8,11-13,15H2,1H3
• InChIKey: GLZLUPTWOLKKJT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-(5-methyl-1,2-oxazole-3-carbonyl)-2-[2-(pyridin-4-yl)ethyl]-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 9-(5-methyl-1,2-oxazole-3-carbonyl)-2-[2-(pyridin-4-yl)ethyl]-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 9-[(5-methylisoxazol-3-yl)carbonyl]-2-(2-pyridin-4-ylethyl)-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): 0.7849079
• LogD (pH = 7.4): 0.89946437
• Log P: 0.90120053
• 摩尔折射率: 105.5223 cm^3
• 极化性: 39.65653 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: -0.34
• LOG S: -1.71
• 极化表面积: 79.54 Å^2
• 可自由旋转的化学键: 4