8-(3-hydroxypyridine-2-carbonyl)-3-(2-phenylethyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one

• ChemBase编号: 584630
• 分子式: C21H23N3O4
• 平均质量: 381.42502
• 单一同位素质量: 381.16885623
• SMILES: C1(=O)N(CC2(O1)CCN(C(=O)c1ncccc1O)CC2)CCc1ccccc1
• Canonical SMILES: O=C1OC2(CN1CCc1ccccc1)CCN(CC2)C(=O)c1ncccc1O
• InChI: InChI=1S/C21H23N3O4/c25-17-7-4-11-22-18(17)19(26)23-13-9-21(10-14-23)15-24(20(27)28-21)12-8-16-5-2-1-3-6-16/h1-7,11,25H,8-10,12-15H2
• InChIKey: WOBYCQYSEUFYBG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(3-hydroxypyridine-2-carbonyl)-3-(2-phenylethyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 8-(3-hydroxypyridine-2-carbonyl)-3-(2-phenylethyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• 别名: 8-[(3-hydroxypyridin-2-yl)carbonyl]-3-(2-phenylethyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one

理论计算性质

JChem

• LogD (pH = 7.4): 2.1876485
• Log P: 2.4242206
• 摩尔折射率: 103.0159 cm^3
• 极化性: 39.516537 Å^3
• 极化表面积: 82.97 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 7.5232263
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.4201667

Provided by Chembridge

• Log P: 2.64
• LOG S: -4.24
• 极化表面积: 82.97 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 5
• 质子供体: 1