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

• ChemBase编号: 853388
• 分子式: C21H22N4O
• 平均质量: 346.42558
• 单一同位素质量: 346.17936134
• SMILES: N1([C@H]2[C@@H]([C@@H](C1)c1cc(O)ccc1)N1CCC2CC1)c1nc(C#N)ccc1
• Canonical SMILES: N#Cc1cccc(n1)N1C[C@H]([C@@H]2[C@H]1C1CCN2CC1)c1cccc(c1)O
• InChI: InChI=1S/C21H22N4O/c22-12-16-4-2-6-19(23-16)25-13-18(15-3-1-5-17(26)11-15)21-20(25)14-7-9-24(21)10-8-14/h1-6,11,14,18,20-21,26H,7-10,13H2/t18-,20+,21+/m0/s1
• InChIKey: ZDOXORFRNOZKRU-CEWLAPEOSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.031499
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.39163303
• LogD (pH = 7.4): 2.1252651
• Log P: 3.1515205
• 摩尔折射率: 101.022 cm^3
• 极化性: 38.440327 Å^3
• 极化表面积: 63.39 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.4
• LOG S: -2.45
• 极化表面积: 63.39 Å^2
• 可自由旋转的化学键: 2