3-(diethylamino)-N-{[8-(pyridine-4-carbonyl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl}propanamide

• ChemBase编号: 343707
• 分子式: C22H34N4O3
• 平均质量: 402.53036
• 单一同位素质量: 402.26309097
• SMILES: C(=O)(N1CCC2(OC(CNC(=O)CCN(CC)CC)CC2)CC1)c1ccncc1
• Canonical SMILES: CCN(CCC(=O)NCC1CCC2(O1)CCN(CC2)C(=O)c1ccncc1)CC
• InChI: InChI=1S/C22H34N4O3/c1-3-25(4-2)14-8-20(27)24-17-19-5-9-22(29-19)10-15-26(16-11-22)21(28)18-6-12-23-13-7-18/h6-7,12-13,19H,3-5,8-11,14-17H2,1-2H3,(H,24,27)
• InChIKey: FENFAWSLSLWCKI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(diethylamino)-N-{[8-(pyridine-4-carbonyl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl}propanamide
• IUPAC传统名: 3-(diethylamino)-N-{[8-(pyridine-4-carbonyl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl}propanamide
• 别名: N~3~,N~3~-diethyl-N~1~-[(8-isonicotinoyl-1-oxa-8-azaspiro[4.5]dec-2-yl)methyl]-beta-alaninamide

理论计算性质

JChem

• Acid pKa: 15.554124
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.1574755
• LogD (pH = 7.4): -2.010465
• Log P: 0.26807508
• 摩尔折射率: 113.3684 cm^3
• 极化性: 43.707203 Å^3
• 极化表面积: 74.77 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.3
• LOG S: -3.54
• 极化表面积: 74.77 Å^2
• 可自由旋转的化学键: 5