2-[(2R,3R,6R)-3-(3-hydroxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecane-5-carbonyl]pyridin-3-ol

• ChemBase编号: 535892
• 分子式: C21H23N3O3
• 平均质量: 365.42562
• 单一同位素质量: 365.17394161
• SMILES: N1(C(=O)c2ncccc2O)[C@H]2[C@@H]([C@@H](C1)c1cc(O)ccc1)N1CCC2CC1
• Canonical SMILES: Oc1cccc(c1)[C@@H]1CN([C@H]2[C@@H]1N1CCC2CC1)C(=O)c1ncccc1O
• InChI: InChI=1S/C21H23N3O3/c25-15-4-1-3-14(11-15)16-12-24(21(27)18-17(26)5-2-8-22-18)19-13-6-9-23(10-7-13)20(16)19/h1-5,8,11,13,16,19-20,25-26H,6-7,9-10,12H2/t16-,19+,20+/m0/s1
• InChIKey: TWCWRMJURPRDJA-PWIZWCRZSA-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]undecane-5-carbonyl]pyridin-3-ol
• IUPAC传统名: 2-[(2R,3R,6R)-3-(3-hydroxyphenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecane-5-carbonyl]pyridin-3-ol
• 别名: 2-{[(3R*,3aR*,7aR*)-3-(3-hydroxyphenyl)hexahydro-4,7-ethanopyrrolo[3,2-b]pyridin-1(2H)-yl]carbonyl}pyridin-3-ol

理论计算性质

Provided by Chembridge

• Log P: 2.0
• LOG S: -2.99
• 极化表面积: 76.9 Å^2
• 可自由旋转的化学键: 2
• 质子受体: 5
• 质子供体: 2

JChem

• 摩尔折射率: 101.411 cm^3
• 极化性: 38.99338 Å^3
• 极化表面积: 76.9 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true
• Acid pKa: 7.244873
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.30757964
• LogD (pH = 7.4): 1.7561684
• Log P: 1.7149768