7-[2-(3-methoxy-2-oxo-1,2-dihydropyridin-1-yl)acetyl]-3-methyl-1-oxa-3,7-diazaspiro[4.5]decan-2-one

• ChemBase编号: 771036
• 分子式: C16H21N3O5
• 平均质量: 335.35504
• 单一同位素质量: 335.14812079
• SMILES: C1(=O)N(CC2(O1)CN(C(=O)Cn1c(=O)c(ccc1)OC)CCC2)C
• Canonical SMILES: COc1cccn(c1=O)CC(=O)N1CCCC2(C1)OC(=O)N(C2)C
• InChI: InChI=1S/C16H21N3O5/c1-17-10-16(24-15(17)22)6-4-8-19(11-16)13(20)9-18-7-3-5-12(23-2)14(18)21/h3,5,7H,4,6,8-11H2,1-2H3
• InChIKey: DHOPKJDOGBRJNH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-[2-(3-methoxy-2-oxo-1,2-dihydropyridin-1-yl)acetyl]-3-methyl-1-oxa-3,7-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 7-[2-(3-methoxy-2-oxopyridin-1-yl)acetyl]-3-methyl-1-oxa-3,7-diazaspiro[4.5]decan-2-one
• 别名: 7-[(3-methoxy-2-oxopyridin-1(2H)-yl)acetyl]-3-methyl-1-oxa-3,7-diazaspiro[4.5]decan-2-one

理论计算性质

JChem

• Acid pKa: 16.262432
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.6924279
• LogD (pH = 7.4): -0.6924279
• Log P: -0.6924279
• 摩尔折射率: 86.4065 cm^3
• 极化性: 32.66156 Å^3
• 极化表面积: 79.39 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: 5
• 质子供体: 0
• Log P: -0.28
• LOG S: -2.72
• 极化表面积: 81.08 Å^2
• 可自由旋转的化学键: 3