3-[(2R,3R,6R)-5-(1H-imidazol-4-ylmethyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-3-yl]phenol

• ChemBase编号: 630669
• 分子式: C19H24N4O
• 平均质量: 324.42006
• 单一同位素质量: 324.19501141
• SMILES: N1([C@H]2[C@@H]([C@@H](C1)c1cc(O)ccc1)N1CCC2CC1)Cc1nc[nH]c1
• Canonical SMILES: Oc1cccc(c1)[C@@H]1CN([C@H]2[C@@H]1N1CCC2CC1)Cc1c[nH]cn1
• InChI: InChI=1S/C19H24N4O/c24-16-3-1-2-14(8-16)17-11-23(10-15-9-20-12-21-15)18-13-4-6-22(7-5-13)19(17)18/h1-3,8-9,12-13,17-19,24H,4-7,10-11H2,(H,20,21)/t17-,18+,19+/m0/s1
• InChIKey: LZAIALPHNSWFAP-IPMKNSEASA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.069204
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.069286
• LogD (pH = 7.4): -0.16822062
• Log P: 1.167702
• 摩尔折射率: 94.0625 cm^3
• 极化性: 36.54306 Å^3
• 极化表面积: 55.39 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: 2
• Log P: 0.56
• LOG S: -0.46
• 极化表面积: 55.39 Å^2
• 可自由旋转的化学键: 3