2-ethyl-8-(2-methoxypyridine-4-carbonyl)-2,8-diazaspiro[4.5]decan-3-one

• ChemBase编号: 744535
• 分子式: C17H23N3O3
• 平均质量: 317.38282
• 单一同位素质量: 317.17394161
• SMILES: N1(C(=O)CC2(C1)CCN(C(=O)c1cc(ncc1)OC)CC2)CC
• Canonical SMILES: CCN1CC2(CC1=O)CCN(CC2)C(=O)c1ccnc(c1)OC
• InChI: InChI=1S/C17H23N3O3/c1-3-19-12-17(11-15(19)21)5-8-20(9-6-17)16(22)13-4-7-18-14(10-13)23-2/h4,7,10H,3,5-6,8-9,11-12H2,1-2H3
• InChIKey: AYRSGHXLEQGLFF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethyl-8-(2-methoxypyridine-4-carbonyl)-2,8-diazaspiro[4.5]decan-3-one
• IUPAC传统名: 2-ethyl-8-(2-methoxypyridine-4-carbonyl)-2,8-diazaspiro[4.5]decan-3-one
• 别名: 2-ethyl-8-(2-methoxyisonicotinoyl)-2,8-diazaspiro[4.5]decan-3-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.28710902
• LogD (pH = 7.4): 0.28713438
• Log P: 0.2871347
• 摩尔折射率: 86.8593 cm^3
• 极化性: 32.983673 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: 0.93
• LOG S: -2.31
• 极化表面积: 62.74 Å^2
• 可自由旋转的化学键: 3