6-[(1S,5R)-3-[(dimethyl-1,2-oxazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]-2-methyl-2,3-dihydropyridazin-3-one

• ChemBase编号: 567112
• 分子式: C19H25N5O3
• 平均质量: 371.4335
• 单一同位素质量: 371.19573969
• SMILES: c1(nn(c(=O)cc1)C)C(=O)N1[C@H]2CN(Cc3c(onc3C)C)C[C@@H](C1)CC2
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)Cc1c(C)noc1C)c1ccc(=O)n(n1)C
• InChI: InChI=1S/C19H25N5O3/c1-12-16(13(2)27-21-12)11-23-8-14-4-5-15(10-23)24(9-14)19(26)17-6-7-18(25)22(3)20-17/h6-7,14-15H,4-5,8-11H2,1-3H3/t14-,15+/m0/s1
• InChIKey: GIGRCYMJNDZEGG-LSDHHAIUSA-N

名称和登记号

名称

• IUPAC标准名: 6-[(1S,5R)-3-[(dimethyl-1,2-oxazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]-2-methyl-2,3-dihydropyridazin-3-one
• IUPAC传统名: 6-[(1S,5R)-3-[(dimethyl-1,2-oxazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]-2-methylpyridazin-3-one
• 别名: 6-({(1S*,5R*)-3-[(3,5-dimethyl-4-isoxazolyl)methyl]-3,6-diazabicyclo[3.2.2]non-6-yl}carbonyl)-2-methyl-3(2H)-pyridazinone

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.107487
• LogD (pH = 7.4): -0.3428431
• Log P: 0.36393785
• 摩尔折射率: 102.4119 cm^3
• 极化性: 37.91441 Å^3
• 极化表面积: 82.25 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: 6
• 质子供体: 0
• Log P: -0.88
• LOG S: -2.47
• 极化表面积: 84.47 Å^2
• 可自由旋转的化学键: 3