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

• ChemBase编号: 688626
• 分子式: C20H29N3O
• 平均质量: 327.46376
• 单一同位素质量: 327.23106256
• SMILES: N1([C@H]2[C@@H]([C@@H](C1)c1cc(O)ccc1)N1CCC2CC1)C1CCNCC1
• Canonical SMILES: Oc1cccc(c1)[C@@H]1CN([C@H]2[C@@H]1N1CCC2CC1)C1CCNCC1
• InChI: InChI=1S/C20H29N3O/c24-17-3-1-2-15(12-17)18-13-23(16-4-8-21-9-5-16)19-14-6-10-22(11-7-14)20(18)19/h1-3,12,14,16,18-21,24H,4-11,13H2/t18-,19+,20+/m0/s1
• InChIKey: OCOKWGBFUGUDJE-XUVXKRRUSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.924851
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -5.0062985
• LogD (pH = 7.4): -2.8611484
• Log P: 0.22253096
• 摩尔折射率: 97.1737 cm^3
• 极化性: 38.31427 Å^3
• 极化表面积: 38.74 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: 1.6
• LOG S: -1.37
• 极化表面积: 38.74 Å^2
• 可自由旋转的化学键: 2