8-(5-methylpyridine-3-carbonyl)-3-(2-phenylethyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one

• ChemBase编号: 527875
• 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)c1cc(cnc1)C)CC2)CCc1ccccc1
• Canonical SMILES: Cc1cncc(c1)C(=O)N1CCC2(CC1)OC(=O)N(C2)CCc1ccccc1
• InChI: InChI=1S/C22H25N3O3/c1-17-13-19(15-23-14-17)20(26)24-11-8-22(9-12-24)16-25(21(27)28-22)10-7-18-5-3-2-4-6-18/h2-6,13-15H,7-12,16H2,1H3
• InChIKey: MQDBIUBDXDXIEX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(5-methylpyridine-3-carbonyl)-3-(2-phenylethyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 8-(5-methylpyridine-3-carbonyl)-3-(2-phenylethyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• 别名: 8-[(5-methylpyridin-3-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): 2.1904666
• LogD (pH = 7.4): 2.2051654
• Log P: 2.2053568
• 摩尔折射率: 106.4482 cm^3
• 极化性: 40.64583 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: 2.16
• LOG S: -3.81
• 极化表面积: 62.74 Å^2
• 可自由旋转的化学键: 4