2-{8-[2-(3,4-dimethyl-6-oxo-1,6-dihydropyridazin-1-yl)acetyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl}acetic acid

• ChemBase编号: 844447
• 分子式: C17H22N4O6
• 平均质量: 378.37978
• 单一同位素质量: 378.15393444
• SMILES: n1(nc(c(cc1=O)C)C)CC(=O)N1CCC2(OC(=O)N(C2)CC(=O)O)CC1
• Canonical SMILES: OC(=O)CN1CC2(OC1=O)CCN(CC2)C(=O)Cn1nc(C)c(cc1=O)C
• InChI: InChI=1S/C17H22N4O6/c1-11-7-13(22)21(18-12(11)2)8-14(23)19-5-3-17(4-6-19)10-20(9-15(24)25)16(26)27-17/h7H,3-6,8-10H2,1-2H3,(H,24,25)
• InChIKey: AXMDRCUKAHLAGX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{8-[2-(3,4-dimethyl-6-oxo-1,6-dihydropyridazin-1-yl)acetyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl}acetic acid
• IUPAC传统名: {8-[2-(3,4-dimethyl-6-oxopyridazin-1-yl)acetyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl}acetic acid
• 别名: {8-[(3,4-dimethyl-6-oxopyridazin-1(6H)-yl)acetyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]dec-3-yl}acetic acid

理论计算性质

JChem

• 摩尔折射率: 92.7425 cm^3
• 极化性: 35.397697 Å^3
• 极化表面积: 119.82 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 3.5312994
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -3.4176254
• LogD (pH = 7.4): -4.82186
• Log P: -1.4560596

Provided by Chembridge

• 极化表面积: 122.04 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 7
• 质子供体: 1
• Log P: -0.72
• LOG S: -2.65