(5-{[(2R,3R,6R)-3-(2H-1,3-benzodioxol-5-yl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]methyl}furan-2-yl)methanol

• ChemBase编号: 820285
• 分子式: C22H26N2O4
• 平均质量: 382.45284
• 单一同位素质量: 382.18925732
• SMILES: N1([C@H]2[C@@H]([C@@H](C1)c1cc3c(OCO3)cc1)N1CCC2CC1)Cc1oc(cc1)CO
• Canonical SMILES: OCc1ccc(o1)CN1C[C@H]([C@@H]2[C@H]1C1CCN2CC1)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C22H26N2O4/c25-12-17-3-2-16(28-17)10-24-11-18(15-1-4-19-20(9-15)27-13-26-19)22-21(24)14-5-7-23(22)8-6-14/h1-4,9,14,18,21-22,25H,5-8,10-13H2/t18-,21+,22+/m0/s1
• InChIKey: RAWUFKQVKLUPTO-VLCRHTCISA-N

名称和登记号

名称

• IUPAC标准名: (5-{[(2R,3R,6R)-3-(2H-1,3-benzodioxol-5-yl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecan-5-yl]methyl}furan-2-yl)methanol
• IUPAC传统名: (5-{[(2R,3R,6R)-3-(2H-1,3-benzodioxol-5-yl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecan-5-yl]methyl}furan-2-yl)methanol
• 别名: (5-{[(3R*,3aR*,7aR*)-3-(1,3-benzodioxol-5-yl)hexahydro-4,7-ethanopyrrolo[3,2-b]pyridin-1(2H)-yl]methyl}-2-furyl)methanol

理论计算性质

JChem

• Acid pKa: 13.726025
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.7349149
• LogD (pH = 7.4): -0.24513863
• Log P: 1.6877525
• 摩尔折射率: 104.5002 cm^3
• 极化性: 40.914165 Å^3
• 极化表面积: 58.31 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.51
• LOG S: -2.27
• 极化表面积: 58.31 Å^2
• 可自由旋转的化学键: 4