8-[2-(3-methoxy-2-oxo-1,2-dihydropyridin-1-yl)acetyl]-1,3-dimethyl-1,3,8-triazaspiro[4.5]decane-2,4-dione

• ChemBase编号: 832365
• 分子式: C17H22N4O5
• 平均质量: 362.38038
• 单一同位素质量: 362.15901982
• SMILES: N1(C(=O)N(C2(C1=O)CCN(C(=O)Cn1c(=O)c(ccc1)OC)CC2)C)C
• Canonical SMILES: COc1cccn(c1=O)CC(=O)N1CCC2(CC1)N(C)C(=O)N(C2=O)C
• InChI: InChI=1S/C17H22N4O5/c1-18-15(24)17(19(2)16(18)25)6-9-20(10-7-17)13(22)11-21-8-4-5-12(26-3)14(21)23/h4-5,8H,6-7,9-11H2,1-3H3
• InChIKey: QTZIKLHXXCHJRP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[2-(3-methoxy-2-oxo-1,2-dihydropyridin-1-yl)acetyl]-1,3-dimethyl-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 8-[2-(3-methoxy-2-oxopyridin-1-yl)acetyl]-1,3-dimethyl-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 8-[(3-methoxy-2-oxopyridin-1(2H)-yl)acetyl]-1,3-dimethyl-1,3,8-triazaspiro[4.5]decane-2,4-dione

理论计算性质

JChem

• Acid pKa: 16.290195
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.7131507
• LogD (pH = 7.4): -1.7131507
• Log P: -1.7131507
• 摩尔折射率: 93.7031 cm^3
• 极化性: 35.041336 Å^3
• 极化表面积: 90.47 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: -1.17
• LOG S: -2.15
• 极化表面积: 92.16 Å^2
• 可自由旋转的化学键: 3