4-{2-[(1R,5S)-3-benzyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-oxoethyl}-1,2,3,6-tetrahydropyridazine-3,6-dione

• ChemBase编号: 506036
• 分子式: C20H24N4O3
• 平均质量: 368.42956
• 单一同位素质量: 368.18484065
• SMILES: N1(C(=O)Cc2c(=O)[nH][nH]c(=O)c2)[C@@H]2CN(C[C@H](C1)CC2)Cc1ccccc1
• Canonical SMILES: O=C(N1C[C@@H]2CC[C@H]1CN(C2)Cc1ccccc1)Cc1cc(=O)[nH][nH]c1=O
• InChI: InChI=1S/C20H24N4O3/c25-18-8-16(20(27)22-21-18)9-19(26)24-12-15-6-7-17(24)13-23(11-15)10-14-4-2-1-3-5-14/h1-5,8,15,17H,6-7,9-13H2,(H,21,25)(H,22,27)/t15-,17+/m1/s1
• InChIKey: REWLNMFPDCZCNX-WBVHZDCISA-N

名称和登记号

名称

• IUPAC标准名: 4-{2-[(1R,5S)-3-benzyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-oxoethyl}-1,2,3,6-tetrahydropyridazine-3,6-dione
• IUPAC传统名: 4-{2-[(1R,5S)-3-benzyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-oxoethyl}-1,2-dihydropyridazine-3,6-dione
• 别名: 4-{2-[(1R*,5S*)-3-benzyl-3,6-diazabicyclo[3.2.2]non-6-yl]-2-oxoethyl}-1,2-dihydropyridazine-3,6-dione

理论计算性质

JChem

• Acid pKa: 10.4062195
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -3.011487
• LogD (pH = 7.4): -1.343795
• Log P: -0.075790755
• 摩尔折射率: 101.3746 cm^3
• 极化性: 38.849022 Å^3
• 极化表面积: 81.75 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: 4
• 质子供体: 2
• Log P: 1.42
• LOG S: -3.1
• 极化表面积: 89.27 Å^2
• 可自由旋转的化学键: 4