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

• ChemBase编号: 540348
• 分子式: C20H24N4O2
• 平均质量: 352.43016
• 单一同位素质量: 352.18992603
• SMILES: N1([C@H]2[C@@H]([C@@H](C1)c1cc(O)ccc1)N1CCC2CC1)C(=O)Cn1cncc1
• Canonical SMILES: Oc1cccc(c1)[C@@H]1CN([C@H]2[C@@H]1N1CCC2CC1)C(=O)Cn1cncc1
• InChI: InChI=1S/C20H24N4O2/c25-16-3-1-2-15(10-16)17-11-24(18(26)12-22-9-6-21-13-22)19-14-4-7-23(8-5-14)20(17)19/h1-3,6,9-10,13-14,17,19-20,25H,4-5,7-8,11-12H2/t17-,19+,20+/m0/s1
• InChIKey: OEGATHNOQNKNKI-DFQSSKMNSA-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-(1H-imidazol-1-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-(imidazol-1-yl)ethanone
• 别名: 3-[(3R*,3aR*,7aR*)-1-(1H-imidazol-1-ylacetyl)octahydro-4,7-ethanopyrrolo[3,2-b]pyridin-3-yl]phenol

理论计算性质

JChem

• Acid pKa: 9.462996
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.1553445
• LogD (pH = 7.4): 0.06880218
• Log P: 0.65525496
• 摩尔折射率: 98.6389 cm^3
• 极化性: 38.14653 Å^3
• 极化表面积: 61.6 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: 1.22
• LOG S: -2.23
• 极化表面积: 61.6 Å^2
• 可自由旋转的化学键: 3