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

• ChemBase编号: 536777
• 分子式: C21H26N2OS
• 平均质量: 354.50894
• 单一同位素质量: 354.17658446
• SMILES: N1([C@H]2[C@@H]([C@@H](C1)c1cc(O)ccc1)N1CCC2CC1)Cc1sc(cc1)C
• Canonical SMILES: Oc1cccc(c1)[C@@H]1CN([C@H]2[C@@H]1N1CCC2CC1)Cc1ccc(s1)C
• InChI: InChI=1S/C21H26N2OS/c1-14-5-6-18(25-14)12-23-13-19(16-3-2-4-17(24)11-16)21-20(23)15-7-9-22(21)10-8-15/h2-6,11,15,19-21,24H,7-10,12-13H2,1H3/t19-,20+,21+/m0/s1
• InChIKey: OBKMDLMZJVFBBB-PWRODBHTSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.779725
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.48424515
• LogD (pH = 7.4): 1.3065675
• Log P: 3.3242638
• 摩尔折射率: 103.5761 cm^3
• 极化性: 40.14333 Å^3
• 极化表面积: 26.71 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: 3
• 质子供体: 1
• Log P: 3.08
• LOG S: -2.83
• 极化表面积: 26.71 Å^2
• 可自由旋转的化学键: 3