2-hydroxy-1-[(2R,3R,6R)-3-(3-hydroxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]ethan-1-one

• ChemBase编号: 495952
• 分子式: C17H22N2O3
• 平均质量: 302.36818
• 单一同位素质量: 302.16304257
• SMILES: N1([C@H]2[C@@H]([C@@H](C1)c1cc(O)ccc1)N1CCC2CC1)C(=O)CO
• Canonical SMILES: OCC(=O)N1C[C@H]([C@@H]2[C@H]1C1CCN2CC1)c1cccc(c1)O
• InChI: InChI=1S/C17H22N2O3/c20-10-15(22)19-9-14(12-2-1-3-13(21)8-12)17-16(19)11-4-6-18(17)7-5-11/h1-3,8,11,14,16-17,20-21H,4-7,9-10H2/t14-,16+,17+/m0/s1
• InChIKey: VFHWSQWMEZXPQX-USXIJHARSA-N

名称和登记号

名称

• IUPAC标准名: 2-hydroxy-1-[(2R,3R,6R)-3-(3-hydroxyphenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecan-5-yl]ethan-1-one
• IUPAC传统名: 2-hydroxy-1-[(2R,3R,6R)-3-(3-hydroxyphenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecan-5-yl]ethanone
• 别名: 3-[(3R*,3aR*,7aR*)-1-glycoloyloctahydro-4,7-ethanopyrrolo[3,2-b]pyridin-3-yl]phenol

理论计算性质

JChem

• Acid pKa: 9.460823
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.1925862
• LogD (pH = 7.4): -0.43754628
• Log P: 0.063344404
• 摩尔折射率: 82.9907 cm^3
• 极化性: 32.36392 Å^3
• 极化表面积: 64.01 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.71
• LOG S: -1.43
• 极化表面积: 64.01 Å^2
• 可自由旋转的化学键: 2