(1S,5R)-3-[2-(3,4-dimethyl-6-oxo-1,6-dihydropyridazin-1-yl)acetyl]-6-propyl-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 657774
• 分子式: C18H26N4O3
• 平均质量: 346.42404
• 单一同位素质量: 346.20049071
• SMILES: n1(nc(c(cc1=O)C)C)CC(=O)N1C[C@H]2C(=O)N([C@@H](C1)CC2)CCC
• Canonical SMILES: CCCN1[C@@H]2CC[C@H](C1=O)CN(C2)C(=O)Cn1nc(C)c(cc1=O)C
• InChI: InChI=1S/C18H26N4O3/c1-4-7-21-15-6-5-14(18(21)25)9-20(10-15)17(24)11-22-16(23)8-12(2)13(3)19-22/h8,14-15H,4-7,9-11H2,1-3H3/t14-,15+/m0/s1
• InChIKey: GDFALNGHRGCCNO-LSDHHAIUSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-[2-(3,4-dimethyl-6-oxo-1,6-dihydropyridazin-1-yl)acetyl]-6-propyl-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-3-[2-(3,4-dimethyl-6-oxopyridazin-1-yl)acetyl]-6-propyl-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-3-[(3,4-dimethyl-6-oxo-1(6H)-pyridazinyl)acetyl]-6-propyl-3,6-diazabicyclo[3.2.2]nonan-7-one

理论计算性质

JChem

• Acid pKa: 15.592936
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.077721536
• LogD (pH = 7.4): 0.07772186
• Log P: 0.077721864
• 摩尔折射率: 94.2087 cm^3
• 极化性: 35.851376 Å^3
• 极化表面积: 73.29 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: 0
• Log P: 0.01
• LOG S: -3.04
• 极化表面积: 75.51 Å^2
• 可自由旋转的化学键: 4