8-(5-methyl-1,3-oxazole-4-carbonyl)-2-[2-(pyridin-2-yl)ethyl]-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 390786
• 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)CCc3ncccc3)CCC2)ncoc1C
• Canonical SMILES: O=C1CCC2(CN1CCc1ccccn1)CCCN(C2)C(=O)c1ncoc1C
• InChI: InChI=1S/C21H26N4O3/c1-16-19(23-15-28-16)20(27)25-11-4-8-21(14-25)9-6-18(26)24(13-21)12-7-17-5-2-3-10-22-17/h2-3,5,10,15H,4,6-9,11-14H2,1H3
• InChIKey: NPUSVEKQKKMBOC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(5-methyl-1,3-oxazole-4-carbonyl)-2-[2-(pyridin-2-yl)ethyl]-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 8-(5-methyl-1,3-oxazole-4-carbonyl)-2-[2-(pyridin-2-yl)ethyl]-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 8-[(5-methyl-1,3-oxazol-4-yl)carbonyl]-2-(2-pyridin-2-ylethyl)-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): 0.62030435
• LogD (pH = 7.4): 0.66369295
• Log P: 0.6642774
• 摩尔折射率: 104.0579 cm^3
• 极化性: 39.654236 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: -0.17
• LOG S: -1.85
• 极化表面积: 79.54 Å^2
• 可自由旋转的化学键: 4