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

• ChemBase编号: 476217
• 分子式: C18H24N2O2
• 平均质量: 300.39536
• 单一同位素质量: 300.18377802
• SMILES: N1([C@H]2[C@@H]([C@@H](C1)c1ccccc1)N1CCC2CC1)C(=O)CCO
• Canonical SMILES: OCCC(=O)N1C[C@H]([C@@H]2[C@H]1C1CCN2CC1)c1ccccc1
• InChI: InChI=1S/C18H24N2O2/c21-11-8-16(22)20-12-15(13-4-2-1-3-5-13)18-17(20)14-6-9-19(18)10-7-14/h1-5,14-15,17-18,21H,6-12H2/t15-,17+,18+/m0/s1
• InChIKey: PJMQBYWUFLBTFJ-CGTJXYLNSA-N

名称和登记号

名称

• IUPAC标准名: 3-hydroxy-1-[(2R,3R,6R)-3-phenyl-1,5-diazatricyclo[5.2.2.0^2,^6]undecan-5-yl]propan-1-one
• IUPAC传统名: 3-hydroxy-1-[(2R,3R,6R)-3-phenyl-1,5-diazatricyclo[5.2.2.0^2,^6]undecan-5-yl]propan-1-one
• 别名: 3-oxo-3-[(3R*,3aR*,7aR*)-3-phenylhexahydro-4,7-ethanopyrrolo[3,2-b]pyridin-1(2H)-yl]propan-1-ol

理论计算性质

JChem

• Acid pKa: 15.771102
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.054682
• LogD (pH = 7.4): -0.29486558
• Log P: 0.77380687
• 摩尔折射率: 85.7092 cm^3
• 极化性: 33.592674 Å^3
• 极化表面积: 43.78 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: 1.62
• LOG S: -2.77
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 3