3-[(2R,3R,6R)-5-(4-methyl-1H-imidazole-5-carbonyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-3-yl]phenol

• ChemBase编号: 599877
• 分子式: C20H24N4O2
• 平均质量: 352.43016
• 单一同位素质量: 352.18992603
• SMILES: N1(C(=O)c2c(nc[nH]2)C)[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)c1[nH]cnc1C
• InChI: InChI=1S/C20H24N4O2/c1-12-17(22-11-21-12)20(26)24-10-16(14-3-2-4-15(25)9-14)19-18(24)13-5-7-23(19)8-6-13/h2-4,9,11,13,16,18-19,25H,5-8,10H2,1H3,(H,21,22)/t16-,18+,19+/m0/s1
• InChIKey: WVULCBOITQIGKT-QXAKKESOSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(2R,3R,6R)-5-(4-methyl-1H-imidazole-5-carbonyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecan-3-yl]phenol
• IUPAC传统名: 3-[(2R,3R,6R)-5-(5-methyl-3H-imidazole-4-carbonyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecan-3-yl]phenol
• 别名: 3-{(3R*,3aR*,7aR*)-1-[(4-methyl-1H-imidazol-5-yl)carbonyl]octahydro-4,7-ethanopyrrolo[3,2-b]pyridin-3-yl}phenol

理论计算性质

JChem

• Acid pKa: 9.443983
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.6021284
• LogD (pH = 7.4): 0.22479664
• Log P: 0.6688902
• 摩尔折射率: 99.3828 cm^3
• 极化性: 37.864117 Å^3
• 极化表面积: 72.46 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: 2
• Log P: 1.25
• LOG S: -2.26
• 极化表面积: 72.46 Å^2
• 可自由旋转的化学键: 2