6-[(1R,5R)-6-benzyl-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]-2-methyl-2,3-dihydropyridazin-3-one

• ChemBase编号: 692852
• 分子式: C20H24N4O2
• 平均质量: 352.43016
• 单一同位素质量: 352.18992603
• SMILES: c1(nn(c(=O)cc1)C)C(=O)N1C[C@@H]2N(C[C@H](C1)CC2)Cc1ccccc1
• Canonical SMILES: O=C(c1ccc(=O)n(n1)C)N1C[C@@H]2CC[C@H](C1)N(C2)Cc1ccccc1
• InChI: InChI=1S/C20H24N4O2/c1-22-19(25)10-9-18(21-22)20(26)24-13-16-7-8-17(14-24)23(12-16)11-15-5-3-2-4-6-15/h2-6,9-10,16-17H,7-8,11-14H2,1H3/t16-,17-/m1/s1
• InChIKey: GHVDPMUXGYEGKA-IAGOWNOFSA-N

名称和登记号

名称

• IUPAC标准名: 6-[(1R,5R)-6-benzyl-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]-2-methyl-2,3-dihydropyridazin-3-one
• IUPAC传统名: 6-[(1R,5R)-6-benzyl-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]-2-methylpyridazin-3-one
• 别名: 6-{[(1R*,5R*)-6-benzyl-3,6-diazabicyclo[3.2.2]non-3-yl]carbonyl}-2-methylpyridazin-3(2H)-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.1984682
• LogD (pH = 7.4): 0.55449253
• Log P: 1.668461
• 摩尔折射率: 101.2287 cm^3
• 极化性: 38.35184 Å^3
• 极化表面积: 56.22 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: 0.34
• LOG S: -3.37
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 3