N-({8-[2-oxo-6-(propan-2-yl)-1,2-dihydropyridine-3-carbonyl]-1-oxa-8-azaspiro[4.5]decan-2-yl}methyl)acetamide

• ChemBase编号: 825708
• 分子式: C20H29N3O4
• 平均质量: 375.46196
• 单一同位素质量: 375.21580642
• SMILES: c1(c(=O)[nH]c(cc1)C(C)C)C(=O)N1CCC2(OC(CNC(=O)C)CC2)CC1
• Canonical SMILES: CC(=O)NCC1CCC2(O1)CCN(CC2)C(=O)c1ccc([nH]c1=O)C(C)C
• InChI: InChI=1S/C20H29N3O4/c1-13(2)17-5-4-16(18(25)22-17)19(26)23-10-8-20(9-11-23)7-6-15(27-20)12-21-14(3)24/h4-5,13,15H,6-12H2,1-3H3,(H,21,24)(H,22,25)
• InChIKey: MZONYWQXEAQCFX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({8-[2-oxo-6-(propan-2-yl)-1,2-dihydropyridine-3-carbonyl]-1-oxa-8-azaspiro[4.5]decan-2-yl}methyl)acetamide
• IUPAC传统名: N-{[8-(6-isopropyl-2-oxo-1H-pyridine-3-carbonyl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl}acetamide
• 别名: N-({8-[(6-isopropyl-2-oxo-1,2-dihydropyridin-3-yl)carbonyl]-1-oxa-8-azaspiro[4.5]dec-2-yl}methyl)acetamide

理论计算性质

JChem

• Acid pKa: 10.693706
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.29353827
• LogD (pH = 7.4): -0.29373103
• Log P: -0.2935354
• 摩尔折射率: 103.5198 cm^3
• 极化性: 39.25165 Å^3
• 极化表面积: 87.74 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: 2
• Log P: -0.76
• LOG S: -2.6
• 极化表面积: 91.5 Å^2
• 可自由旋转的化学键: 4