8-(3-ethyl-1,2-oxazole-5-carbonyl)-2-(pyridin-3-ylmethyl)-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 487116
• 分子式: C21H26N4O3
• 平均质量: 382.45614
• 单一同位素质量: 382.20049071
• SMILES: c1(C(=O)N2CC3(CN(C(=O)CC3)Cc3cnccc3)CCC2)onc(c1)CC
• Canonical SMILES: CCc1noc(c1)C(=O)N1CCCC2(C1)CCC(=O)N(C2)Cc1cccnc1
• InChI: InChI=1S/C21H26N4O3/c1-2-17-11-18(28-23-17)20(27)24-10-4-7-21(14-24)8-6-19(26)25(15-21)13-16-5-3-9-22-12-16/h3,5,9,11-12H,2,4,6-8,10,13-15H2,1H3
• InChIKey: GVLNTWAYWLYHSM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(3-ethyl-1,2-oxazole-5-carbonyl)-2-(pyridin-3-ylmethyl)-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 8-(3-ethyl-1,2-oxazole-5-carbonyl)-2-(pyridin-3-ylmethyl)-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 8-[(3-ethylisoxazol-5-yl)carbonyl]-2-(pyridin-3-ylmethyl)-2,8-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): 0.862667
• LogD (pH = 7.4): 0.9339326
• Log P: 0.93494225
• 摩尔折射率: 104.9315 cm^3
• 极化性: 39.65192 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: -0.43
• LOG S: -1.63
• 极化表面积: 79.54 Å^2
• 可自由旋转的化学键: 4