5,6-dimethyl-2-{2-oxo-2-[(1S,5R)-3-(pyrimidin-2-yl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethyl}-2,3-dihydropyridazin-3-one

• ChemBase编号: 765529
• 分子式: C19H24N6O2
• 平均质量: 368.43286
• 单一同位素质量: 368.19607404
• SMILES: n1(nc(c(cc1=O)C)C)CC(=O)N1[C@H]2CN(c3ncccn3)C[C@@H](C1)CC2
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)c1ncccn1)Cn1nc(C)c(cc1=O)C
• InChI: InChI=1S/C19H24N6O2/c1-13-8-17(26)25(22-14(13)2)12-18(27)24-10-15-4-5-16(24)11-23(9-15)19-20-6-3-7-21-19/h3,6-8,15-16H,4-5,9-12H2,1-2H3/t15-,16+/m0/s1
• InChIKey: QEXXIFGHXJWHKL-JKSUJKDBSA-N

名称和登记号

名称

• IUPAC标准名: 5,6-dimethyl-2-{2-oxo-2-[(1S,5R)-3-(pyrimidin-2-yl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethyl}-2,3-dihydropyridazin-3-one
• IUPAC传统名: 5,6-dimethyl-2-{2-oxo-2-[(1S,5R)-3-(pyrimidin-2-yl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethyl}pyridazin-3-one
• 别名: 5,6-dimethyl-2-{2-oxo-2-[(1S*,5R*)-3-(2-pyrimidinyl)-3,6-diazabicyclo[3.2.2]non-6-yl]ethyl}-3(2H)-pyridazinone

理论计算性质

JChem

• Acid pKa: 15.567259
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.50216913
• LogD (pH = 7.4): 0.5042962
• Log P: 0.50432336
• 摩尔折射率: 102.3717 cm^3
• 极化性: 38.05633 Å^3
• 极化表面积: 82.0 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: 0.68
• LOG S: -2.47
• 极化表面积: 84.22 Å^2
• 可自由旋转的化学键: 3