(1S,5R)-6-(2-methoxyethyl)-3-[3-(1H-pyrazol-4-yl)benzoyl]-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 463600
• 分子式: C20H24N4O3
• 平均质量: 368.42956
• 单一同位素质量: 368.18484065
• SMILES: N1(C(=O)c2cc(c3c[nH]nc3)ccc2)C[C@H]2C(=O)N([C@@H](C1)CC2)CCOC
• Canonical SMILES: COCCN1[C@@H]2CC[C@H](C1=O)CN(C2)C(=O)c1cccc(c1)c1cn[nH]c1
• InChI: InChI=1S/C20H24N4O3/c1-27-8-7-24-18-6-5-16(20(24)26)12-23(13-18)19(25)15-4-2-3-14(9-15)17-10-21-22-11-17/h2-4,9-11,16,18H,5-8,12-13H2,1H3,(H,21,22)/t16-,18+/m0/s1
• InChIKey: ZIHLRBPDZDTWCB-FUHWJXTLSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-(2-methoxyethyl)-3-[3-(1H-pyrazol-4-yl)benzoyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-6-(2-methoxyethyl)-3-[3-(1H-pyrazol-4-yl)benzoyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-6-(2-methoxyethyl)-3-[3-(1H-pyrazol-4-yl)benzoyl]-3,6-diazabicyclo[3.2.2]nonan-7-one

理论计算性质

JChem

• Acid pKa: 14.546994
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.9332588
• LogD (pH = 7.4): 0.9333408
• Log P: 0.93334186
• 摩尔折射率: 102.3416 cm^3
• 极化性: 39.776196 Å^3
• 极化表面积: 78.53 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: 4
• 质子供体: 1
• Log P: 0.22
• LOG S: -3.38
• 极化表面积: 78.53 Å^2
• 可自由旋转的化学键: 5