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

• ChemBase编号: 434468
• 分子式: C20H24N4O3
• 平均质量: 368.42956
• 单一同位素质量: 368.18484065
• SMILES: N1(C(=O)c2cc(n3nccc3)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)n1cccn1
• InChI: InChI=1S/C20H24N4O3/c1-27-11-10-23-18-7-6-16(20(23)26)13-22(14-18)19(25)15-4-2-5-17(12-15)24-9-3-8-21-24/h2-5,8-9,12,16,18H,6-7,10-11,13-14H2,1H3/t16-,18+/m0/s1
• InChIKey: MBRNRLQUWNGCPE-FUHWJXTLSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.0676936
• LogD (pH = 7.4): 1.0677502
• Log P: 1.0677509
• 摩尔折射率: 101.8797 cm^3
• 极化性: 39.107346 Å^3
• 极化表面积: 67.67 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: 0
• Log P: 0.06
• LOG S: -3.25
• 极化表面积: 67.67 Å^2
• 可自由旋转的化学键: 5