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

• ChemBase编号: 532705
• 分子式: C22H25N3O4
• 平均质量: 395.4516
• 单一同位素质量: 395.1845063
• SMILES: C1(=O)N(CC2(O1)CCN(C(=O)c1cc(cnc1)C)CC2)CCOc1ccccc1
• Canonical SMILES: Cc1cncc(c1)C(=O)N1CCC2(CC1)OC(=O)N(C2)CCOc1ccccc1
• InChI: InChI=1S/C22H25N3O4/c1-17-13-18(15-23-14-17)20(26)24-9-7-22(8-10-24)16-25(21(27)29-22)11-12-28-19-5-3-2-4-6-19/h2-6,13-15H,7-12,16H2,1H3
• InChIKey: JWDZCEHAUFHFNU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(5-methylpyridine-3-carbonyl)-3-(2-phenoxyethyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 8-(5-methylpyridine-3-carbonyl)-3-(2-phenoxyethyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• 别名: 8-[(5-methylpyridin-3-yl)carbonyl]-3-(2-phenoxyethyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.8213818
• LogD (pH = 7.4): 1.8360808
• Log P: 1.8362722
• 摩尔折射率: 107.6328 cm^3
• 极化性: 41.34157 Å^3
• 极化表面积: 71.97 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.89
• LOG S: -3.7
• 极化表面积: 71.97 Å^2
• 可自由旋转的化学键: 5