2-{2-[(1R,5R)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-2-oxoethyl}-4-methyl-1,2-dihydrophthalazin-1-one

• ChemBase编号: 651237
• 分子式: C21H28N4O3
• 平均质量: 384.47202
• 单一同位素质量: 384.21614078
• SMILES: n1(nc(c2c(c1=O)cccc2)C)CC(=O)N1C[C@@H]2N(C[C@H](C1)CC2)CCOC
• Canonical SMILES: COCCN1C[C@H]2CC[C@@H]1CN(C2)C(=O)Cn1nc(C)c2c(c1=O)cccc2
• InChI: InChI=1S/C21H28N4O3/c1-15-18-5-3-4-6-19(18)21(27)25(22-15)14-20(26)24-12-16-7-8-17(13-24)23(11-16)9-10-28-2/h3-6,16-17H,7-14H2,1-2H3/t16-,17-/m1/s1
• InChIKey: VVQNUDOORMPSHB-IAGOWNOFSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.596543
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.2438905
• LogD (pH = 7.4): -0.478831
• Log P: 0.54733324
• 摩尔折射率: 107.5082 cm^3
• 极化性: 40.912327 Å^3
• 极化表面积: 65.45 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.57
• LOG S: -2.49
• 极化表面积: 67.67 Å^2
• 可自由旋转的化学键: 5