8-(6-methylpyridine-2-carbonyl)-3-(2-phenylethyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one

• ChemBase编号: 727157
• 分子式: C22H25N3O3
• 平均质量: 379.4522
• 单一同位素质量: 379.18959168
• SMILES: C1(=O)N(CC2(O1)CCN(C(=O)c1nc(ccc1)C)CC2)CCc1ccccc1
• Canonical SMILES: Cc1cccc(n1)C(=O)N1CCC2(CC1)CN(C(=O)O2)CCc1ccccc1
• InChI: InChI=1S/C22H25N3O3/c1-17-6-5-9-19(23-17)20(26)24-14-11-22(12-15-24)16-25(21(27)28-22)13-10-18-7-3-2-4-8-18/h2-9H,10-16H2,1H3
• InChIKey: CNSMRSLVXWNHHI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(6-methylpyridine-2-carbonyl)-3-(2-phenylethyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 8-(6-methylpyridine-2-carbonyl)-3-(2-phenylethyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• 别名: 8-[(6-methylpyridin-2-yl)carbonyl]-3-(2-phenylethyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.209068
• LogD (pH = 7.4): 2.2091548
• Log P: 2.209156
• 摩尔折射率: 105.6265 cm^3
• 极化性: 40.650887 Å^3
• 极化表面积: 62.74 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: 4
• 质子供体: 0
• Log P: 2.45
• LOG S: -4.06
• 极化表面积: 62.74 Å^2
• 可自由旋转的化学键: 4