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

• ChemBase编号: 417573
• 分子式: C18H26N2O3
• 平均质量: 318.41064
• 单一同位素质量: 318.1943427
• SMILES: N1([C@H]2[C@@H]([C@@H](C1)c1cc(O)ccc1)N1CCC2CC1)C(CO)CO
• Canonical SMILES: OCC(N1C[C@H]([C@@H]2[C@H]1C1CCN2CC1)c1cccc(c1)O)CO
• InChI: InChI=1S/C18H26N2O3/c21-10-14(11-22)20-9-16(13-2-1-3-15(23)8-13)18-17(20)12-4-6-19(18)7-5-12/h1-3,8,12,14,16-18,21-23H,4-7,9-11H2/t16-,17+,18+/m0/s1
• InChIKey: RWLBJDNMRCSZFQ-RCCFBDPRSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.128223
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -3.0129614
• LogD (pH = 7.4): -1.4926519
• Log P: 0.10767017
• 摩尔折射率: 89.2721 cm^3
• 极化性: 35.058006 Å^3
• 极化表面积: 67.17 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: 5
• 质子供体: 3
• Log P: 1.3
• LOG S: -1.04
• 极化表面积: 67.17 Å^2
• 可自由旋转的化学键: 4