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

• ChemBase编号: 523668
• 分子式: C22H26N2O3
• 平均质量: 366.45344
• 单一同位素质量: 366.1943427
• SMILES: N1(C(=O)c2c(oc(c2)C)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)c1cc(oc1C)C
• InChI: InChI=1S/C22H26N2O3/c1-13-10-18(14(2)27-13)22(26)24-12-19(16-4-3-5-17(25)11-16)21-20(24)15-6-8-23(21)9-7-15/h3-5,10-11,15,19-21,25H,6-9,12H2,1-2H3/t19-,20+,21+/m0/s1
• InChIKey: PAAMRGZYWUKAJN-PWRODBHTSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.456183
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.17584237
• LogD (pH = 7.4): 1.9007131
• Log P: 2.2860916
• 摩尔折射率: 104.7718 cm^3
• 极化性: 39.674 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: 2.95
• LOG S: -3.81
• 极化表面积: 56.92 Å^2
• 可自由旋转的化学键: 2