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

• ChemBase编号: 727047
• 分子式: C21H24N2O2S
• 平均质量: 368.49246
• 单一同位素质量: 368.15584902
• SMILES: N1([C@H]2[C@@H]([C@@H](C1)c1cc(O)ccc1)N1CCC2CC1)C(=O)c1sc(cc1)C
• Canonical SMILES: Oc1cccc(c1)[C@@H]1CN([C@H]2[C@@H]1N1CCC2CC1)C(=O)c1ccc(s1)C
• InChI: InChI=1S/C21H24N2O2S/c1-13-5-6-18(26-13)21(25)23-12-17(15-3-2-4-16(24)11-15)20-19(23)14-7-9-22(20)10-8-14/h2-6,11,14,17,19-20,24H,7-10,12H2,1H3/t17-,19+,20+/m0/s1
• InChIKey: SJGZQSPUJXBYFG-DFQSSKMNSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.453059
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.3527762
• LogD (pH = 7.4): 3.0316882
• Log P: 3.3135824
• 摩尔折射率: 103.9052 cm^3
• 极化性: 39.702595 Å^3
• 极化表面积: 43.78 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: 3
• 质子供体: 1
• Log P: 3.01
• LOG S: -3.88
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 2