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

• ChemBase编号: 613864
• 分子式: C20H28N2O3
• 平均质量: 344.44792
• 单一同位素质量: 344.20999277
• SMILES: N1([C@H]2[C@@H]([C@@H](C1)c1cc(O)ccc1)N1CCC2CC1)C(=O)COC(C)C
• Canonical SMILES: CC(OCC(=O)N1C[C@H]([C@@H]2[C@H]1C1CCN2CC1)c1cccc(c1)O)C
• InChI: InChI=1S/C20H28N2O3/c1-13(2)25-12-18(24)22-11-17(15-4-3-5-16(23)10-15)20-19(22)14-6-8-21(20)9-7-14/h3-5,10,13-14,17,19-20,23H,6-9,11-12H2,1-2H3/t17-,19+,20+/m0/s1
• InChIKey: QKXUWXAOKHYTAE-DFQSSKMNSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.460851
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.7760767
• LogD (pH = 7.4): 0.9789635
• Log P: 1.479864
• 摩尔折射率: 96.9093 cm^3
• 极化性: 37.953777 Å^3
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.23
• LOG S: -3.04
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 4