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

• ChemBase编号: 648983
• 分子式: C20H26N2O3
• 平均质量: 342.43204
• 单一同位素质量: 342.1943427
• SMILES: N1(C(=O)C2CCC2)C[C@@H]2N(C(=O)Cc3cc(O)ccc3)C[C@H](C1)CC2
• Canonical SMILES: Oc1cccc(c1)CC(=O)N1C[C@H]2CC[C@@H]1CN(C2)C(=O)C1CCC1
• InChI: InChI=1S/C20H26N2O3/c23-18-6-1-3-14(9-18)10-19(24)22-12-15-7-8-17(22)13-21(11-15)20(25)16-4-2-5-16/h1,3,6,9,15-17,23H,2,4-5,7-8,10-13H2/t15-,17+/m0/s1
• InChIKey: IUBXICPGPMLZSE-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-hydroxyphenyl)ethan-1-one
• IUPAC传统名: 1-[(1S,5R)-3-cyclobutanecarbonyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-(3-hydroxyphenyl)ethanone
• 别名: 3-{2-[(1S*,5R*)-3-(cyclobutylcarbonyl)-3,6-diazabicyclo[3.2.2]non-6-yl]-2-oxoethyl}phenol

理论计算性质

JChem

• Acid pKa: 9.43806
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.816252
• LogD (pH = 7.4): 1.8123661
• Log P: 1.8163033
• 摩尔折射率: 95.105 cm^3
• 极化性: 36.949093 Å^3
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.74
• LOG S: -2.6
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 3