1-[(2R,3R,6R)-3-(3-hydroxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-2-(pyridin-3-yl)ethan-1-one

• ChemBase编号: 788451
• 分子式: C22H25N3O2
• 平均质量: 363.4528
• 单一同位素质量: 363.19467706
• SMILES: N1([C@H]2[C@@H]([C@@H](C1)c1cc(O)ccc1)N1CCC2CC1)C(=O)Cc1cnccc1
• Canonical SMILES: Oc1cccc(c1)[C@@H]1CN([C@H]2[C@@H]1N1CCC2CC1)C(=O)Cc1cccnc1
• InChI: InChI=1S/C22H25N3O2/c26-18-5-1-4-17(12-18)19-14-25(20(27)11-15-3-2-8-23-13-15)21-16-6-9-24(10-7-16)22(19)21/h1-5,8,12-13,16,19,21-22,26H,6-7,9-11,14H2/t19-,21+,22+/m0/s1
• InChIKey: QIMXVMZZKSOITD-KSEOMHKRSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2R,3R,6R)-3-(3-hydroxyphenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecan-5-yl]-2-(pyridin-3-yl)ethan-1-one
• IUPAC传统名: 1-[(2R,3R,6R)-3-(3-hydroxyphenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecan-5-yl]-2-(pyridin-3-yl)ethanone
• 别名: 3-[(3R*,3aR*,7aR*)-1-(pyridin-3-ylacetyl)octahydro-4,7-ethanopyrrolo[3,2-b]pyridin-3-yl]phenol

理论计算性质

JChem

• Acid pKa: 9.464451
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.9192855
• LogD (pH = 7.4): 0.9171762
• Log P: 1.488196
• 摩尔折射率: 103.8535 cm^3
• 极化性: 40.42943 Å^3
• 极化表面积: 56.67 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: 4
• 质子供体: 1
• Log P: 1.73
• LOG S: -1.45
• 极化表面积: 56.67 Å^2
• 可自由旋转的化学键: 3