3-[2-(3-methoxy-2-oxo-1,2-dihydropyridin-1-yl)acetyl]-9-methyl-3,9-diazaspiro[5.6]dodecan-10-one

• ChemBase编号: 733954
• 分子式: C19H27N3O4
• 平均质量: 361.43538
• 单一同位素质量: 361.20015636
• SMILES: n1(c(=O)c(ccc1)OC)CC(=O)N1CCC2(CC1)CCN(C(=O)CC2)C
• Canonical SMILES: COc1cccn(c1=O)CC(=O)N1CCC2(CC1)CCC(=O)N(CC2)C
• InChI: InChI=1S/C19H27N3O4/c1-20-11-7-19(6-5-16(20)23)8-12-21(13-9-19)17(24)14-22-10-3-4-15(26-2)18(22)25/h3-4,10H,5-9,11-14H2,1-2H3
• InChIKey: ZVKUMQORUPUWIU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(3-methoxy-2-oxo-1,2-dihydropyridin-1-yl)acetyl]-9-methyl-3,9-diazaspiro[5.6]dodecan-10-one
• IUPAC传统名: 3-[2-(3-methoxy-2-oxopyridin-1-yl)acetyl]-9-methyl-3,9-diazaspiro[5.6]dodecan-10-one
• 别名: 3-[(3-methoxy-2-oxopyridin-1(2H)-yl)acetyl]-9-methyl-3,9-diazaspiro[5.6]dodecan-10-one

理论计算性质

JChem

• Acid pKa: 16.291431
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.60186183
• LogD (pH = 7.4): -0.6018616
• Log P: -0.6018616
• 摩尔折射率: 99.2779 cm^3
• 极化性: 37.417732 Å^3
• 极化表面积: 70.16 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: 0.06
• LOG S: -3.2
• 极化表面积: 71.85 Å^2
• 可自由旋转的化学键: 3