1-[(1S,5R)-3-cyclobutanecarbonyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-(3-methoxyphenoxy)ethan-1-one

• ChemBase编号: 360870
• 分子式: C21H28N2O4
• 平均质量: 372.45802
• 单一同位素质量: 372.20490739
• SMILES: N1(C(=O)C2CCC2)C[C@@H]2N(C(=O)COc3cc(OC)ccc3)C[C@H](C1)CC2
• Canonical SMILES: COc1cccc(c1)OCC(=O)N1C[C@H]2CC[C@@H]1CN(C2)C(=O)C1CCC1
• InChI: InChI=1S/C21H28N2O4/c1-26-18-6-3-7-19(10-18)27-14-20(24)23-12-15-8-9-17(23)13-22(11-15)21(25)16-4-2-5-16/h3,6-7,10,15-17H,2,4-5,8-9,11-14H2,1H3/t15-,17+/m0/s1
• InChIKey: DSVJIUUOOUXSJH-DOTOQJQBSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1S,5R)-3-cyclobutanecarbonyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-(3-methoxyphenoxy)ethan-1-one
• IUPAC传统名: 1-[(1S,5R)-3-cyclobutanecarbonyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-(3-methoxyphenoxy)ethanone
• 别名: (1S*,5R*)-3-(cyclobutylcarbonyl)-6-[(3-methoxyphenoxy)acetyl]-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• Acid pKa: 16.540455
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.6447598
• LogD (pH = 7.4): 1.6447611
• Log P: 1.6447611
• 摩尔折射率: 100.8275 cm^3
• 极化性: 39.55366 Å^3
• 极化表面积: 59.08 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: 1.9
• LOG S: -3.54
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 5