2-[(2R,3R,6R)-3-(4-methylphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]propane-1,3-diol

• ChemBase编号: 537942
• 分子式: C19H28N2O2
• 平均质量: 316.43782
• 单一同位素质量: 316.21507815
• SMILES: N1([C@H]2[C@@H]([C@@H](C1)c1ccc(cc1)C)N1CCC2CC1)C(CO)CO
• Canonical SMILES: OCC(N1C[C@H]([C@@H]2[C@H]1C1CCN2CC1)c1ccc(cc1)C)CO
• InChI: InChI=1S/C19H28N2O2/c1-13-2-4-14(5-3-13)17-10-21(16(11-22)12-23)18-15-6-8-20(9-7-15)19(17)18/h2-5,15-19,22-23H,6-12H2,1H3/t17-,18+,19+/m0/s1
• InChIKey: MYLNZGQUNSZDQN-IPMKNSEASA-N

名称和登记号

名称

• IUPAC标准名: 2-[(2R,3R,6R)-3-(4-methylphenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecan-5-yl]propane-1,3-diol
• IUPAC传统名: 2-[(2R,3R,6R)-3-(4-methylphenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecan-5-yl]propane-1,3-diol
• 别名: 2-[(3R*,3aR*,7aR*)-3-(4-methylphenyl)hexahydro-4,7-ethanopyrrolo[3,2-b]pyridin-1(2H)-yl]propane-1,3-diol

理论计算性质

JChem

• Acid pKa: 14.737164
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.415876
• LogD (pH = 7.4): -1.069338
• Log P: 1.3201323
• 摩尔折射率: 92.3324 cm^3
• 极化性: 36.219685 Å^3
• 极化表面积: 46.94 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: 2
• Log P: 2.5
• LOG S: -2.63
• 极化表面积: 46.94 Å^2
• 可自由旋转的化学键: 4