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

• ChemBase编号: 760617
• 分子式: C20H26N4O
• 平均质量: 338.44664
• 单一同位素质量: 338.21066147
• SMILES: N1([C@H]2[C@@H]([C@@H](C1)c1cc(O)ccc1)N1CCC2CC1)Cc1n(ccn1)C
• Canonical SMILES: Oc1cccc(c1)[C@@H]1CN([C@H]2[C@@H]1N1CCC2CC1)Cc1nccn1C
• InChI: InChI=1S/C20H26N4O/c1-22-10-7-21-18(22)13-24-12-17(15-3-2-4-16(25)11-15)20-19(24)14-5-8-23(20)9-6-14/h2-4,7,10-11,14,17,19-20,25H,5-6,8-9,12-13H2,1H3/t17-,19+,20+/m0/s1
• InChIKey: XHTQVDVBZXCTSN-DFQSSKMNSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.053259
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.7716273
• LogD (pH = 7.4): 0.19812214
• Log P: 1.4249214
• 摩尔折射率: 98.8084 cm^3
• 极化性: 38.305206 Å^3
• 极化表面积: 44.53 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: 1.46
• LOG S: -1.33
• 极化表面积: 44.53 Å^2
• 可自由旋转的化学键: 3