3-hydroxy-1-[(2R,3R,6R)-3-(4-methylphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]propan-1-one

• ChemBase编号: 548797
• 分子式: C19H26N2O2
• 平均质量: 314.42194
• 单一同位素质量: 314.19942808
• SMILES: N1([C@H]2[C@@H]([C@@H](C1)c1ccc(cc1)C)N1CCC2CC1)C(=O)CCO
• Canonical SMILES: OCCC(=O)N1C[C@H]([C@@H]2[C@H]1C1CCN2CC1)c1ccc(cc1)C
• InChI: InChI=1S/C19H26N2O2/c1-13-2-4-14(5-3-13)16-12-21(17(23)8-11-22)18-15-6-9-20(10-7-15)19(16)18/h2-5,15-16,18-19,22H,6-12H2,1H3/t16-,18+,19+/m0/s1
• InChIKey: VGSSIJLFVIFKDY-QXAKKESOSA-N

名称和登记号

名称

• IUPAC标准名: 3-hydroxy-1-[(2R,3R,6R)-3-(4-methylphenyl)-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-(4-methylphenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecan-5-yl]propan-1-one
• 别名: 3-[(3R*,3aR*,7aR*)-3-(4-methylphenyl)hexahydro-4,7-ethanopyrrolo[3,2-b]pyridin-1(2H)-yl]-3-oxopropan-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): -1.5705309
• LogD (pH = 7.4): 0.184206
• Log P: 1.2872282
• 摩尔折射率: 90.7504 cm^3
• 极化性: 35.357178 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: 2.08
• LOG S: -3.27
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 3