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

• ChemBase编号: 647347
• 分子式: C22H25N3O4
• 平均质量: 395.4516
• 单一同位素质量: 395.1845063
• SMILES: C1(=O)N(CC(c2ccccc2)C)CC2(O1)CCN(C(=O)c1ncccc1O)CC2
• Canonical SMILES: CC(c1ccccc1)CN1CC2(OC1=O)CCN(CC2)C(=O)c1ncccc1O
• InChI: InChI=1S/C22H25N3O4/c1-16(17-6-3-2-4-7-17)14-25-15-22(29-21(25)28)9-12-24(13-10-22)20(27)19-18(26)8-5-11-23-19/h2-8,11,16,26H,9-10,12-15H2,1H3
• InChIKey: UCFJXLFLYFJOHK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 7.5232263
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.7851396
• LogD (pH = 7.4): 2.5526214
• Log P: 2.7891934
• 摩尔折射率: 107.4875 cm^3
• 极化性: 41.351917 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

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.99
• LOG S: -4.64
• 极化表面积: 82.97 Å^2
• 可自由旋转的化学键: 4