3-ethyl-8-(2-methyl-4-phenylpyridine-3-carbonyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one

• ChemBase编号: 842350
• 分子式: C22H25N3O3
• 平均质量: 379.4522
• 单一同位素质量: 379.18959168
• SMILES: c1(C(=O)N2CCC3(OC(=O)N(C3)CC)CC2)c(c2ccccc2)ccnc1C
• Canonical SMILES: CCN1CC2(OC1=O)CCN(CC2)C(=O)c1c(C)nccc1c1ccccc1
• InChI: InChI=1S/C22H25N3O3/c1-3-24-15-22(28-21(24)27)10-13-25(14-11-22)20(26)19-16(2)23-12-9-18(19)17-7-5-4-6-8-17/h4-9,12H,3,10-11,13-15H2,1-2H3
• InChIKey: URPDUQIALCJXIR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-ethyl-8-(2-methyl-4-phenylpyridine-3-carbonyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 3-ethyl-8-(2-methyl-4-phenylpyridine-3-carbonyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• 别名: 3-ethyl-8-[(2-methyl-4-phenylpyridin-3-yl)carbonyl]-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): 1.708393
• LogD (pH = 7.4): 1.8126837
• Log P: 1.8142047
• 摩尔折射率: 106.5157 cm^3
• 极化性: 41.992577 Å^3
• 极化表面积: 62.74 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.06
• LOG S: -3.73
• 极化表面积: 62.74 Å^2
• 可自由旋转的化学键: 3