4-[(1S,5R)-6-(2-methoxyethyl)-7-oxo-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]-2-methyl-1,2-dihydrophthalazin-1-one

• ChemBase编号: 500637
• 分子式: C20H24N4O4
• 平均质量: 384.42896
• 单一同位素质量: 384.17975527
• SMILES: c1(nn(c(=O)c2c1cccc2)C)C(=O)N1C[C@H]2C(=O)N([C@@H](C1)CC2)CCOC
• Canonical SMILES: COCCN1[C@@H]2CC[C@H](C1=O)CN(C2)C(=O)c1nn(C)c(=O)c2c1cccc2
• InChI: InChI=1S/C20H24N4O4/c1-22-19(26)16-6-4-3-5-15(16)17(21-22)20(27)23-11-13-7-8-14(12-23)24(18(13)25)9-10-28-2/h3-6,13-14H,7-12H2,1-2H3/t13-,14+/m0/s1
• InChIKey: SRMDPMHZHYIJCV-UONOGXRCSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(1S,5R)-6-(2-methoxyethyl)-7-oxo-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]-2-methyl-1,2-dihydrophthalazin-1-one
• IUPAC传统名: 4-[(1S,5R)-6-(2-methoxyethyl)-7-oxo-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]-2-methylphthalazin-1-one
• 别名: 4-{[(1S*,5R*)-6-(2-methoxyethyl)-7-oxo-3,6-diazabicyclo[3.2.2]non-3-yl]carbonyl}-2-methylphthalazin-1(2H)-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.36940786
• LogD (pH = 7.4): 0.36940807
• Log P: 0.36940807
• 摩尔折射率: 102.8917 cm^3
• 极化性: 38.80011 Å^3
• 极化表面积: 82.52 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: 5
• 质子供体: 0
• Log P: -0.63
• LOG S: -2.77
• 极化表面积: 84.74 Å^2
• 可自由旋转的化学键: 4