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

• ChemBase编号: 840663
• 分子式: C19H24N4O3
• 平均质量: 356.41886
• 单一同位素质量: 356.18484065
• SMILES: c1(n[nH]c(=O)c2c1cccc2)C(=O)N1C[C@@H]2N(C[C@H](C1)CC2)CCOC
• Canonical SMILES: COCCN1C[C@H]2CC[C@@H]1CN(C2)C(=O)c1n[nH]c(=O)c2c1cccc2
• InChI: InChI=1S/C19H24N4O3/c1-26-9-8-22-10-13-6-7-14(22)12-23(11-13)19(25)17-15-4-2-3-5-16(15)18(24)21-20-17/h2-5,13-14H,6-12H2,1H3,(H,21,24)/t13-,14-/m1/s1
• InChIKey: RFICTUOYAYRXHS-ZIAGYGMSSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.810672
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.8554702
• LogD (pH = 7.4): -0.08166812
• Log P: 0.805268
• 摩尔折射率: 98.3218 cm^3
• 极化性: 37.23399 Å^3
• 极化表面积: 74.24 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: 1
• Log P: 0.32
• LOG S: -3.38
• 极化表面积: 78.53 Å^2
• 可自由旋转的化学键: 4