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

• ChemBase编号: 722673
• 分子式: C21H24N2O3
• 平均质量: 352.42686
• 单一同位素质量: 352.17869264
• SMILES: N1(C(=O)c2c(occ2)C)[C@H]2[C@@H]([C@@H](C1)c1cc(O)ccc1)N1CCC2CC1
• Canonical SMILES: Oc1cccc(c1)[C@@H]1CN([C@H]2[C@@H]1N1CCC2CC1)C(=O)c1ccoc1C
• InChI: InChI=1S/C21H24N2O3/c1-13-17(7-10-26-13)21(25)23-12-18(15-3-2-4-16(24)11-15)20-19(23)14-5-8-22(20)9-6-14/h2-4,7,10-11,14,18-20,24H,5-6,8-9,12H2,1H3/t18-,19+,20+/m0/s1
• InChIKey: CDQLDWDLAMCGOQ-XUVXKRRUSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.455607
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.0010214553
• LogD (pH = 7.4): 1.7197262
• Log P: 2.088019
• 摩尔折射率: 99.6221 cm^3
• 极化性: 37.910202 Å^3
• 极化表面积: 56.92 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: 1
• Log P: 2.49
• LOG S: -3.32
• 极化表面积: 56.92 Å^2
• 可自由旋转的化学键: 2