(2R,3R,6R)-3-(2H-1,3-benzodioxol-5-yl)-5-[(5-methylfuran-2-yl)methyl]-1,5-diazatricyclo[5.2.2.02,6]undecane

• ChemBase编号: 718981
• 分子式: C22H26N2O3
• 平均质量: 366.45344
• 单一同位素质量: 366.1943427
• SMILES: N1([C@H]2[C@@H]([C@@H](C1)c1cc3c(OCO3)cc1)N1CCC2CC1)Cc1oc(cc1)C
• Canonical SMILES: Cc1ccc(o1)CN1C[C@H]([C@@H]2[C@H]1C1CCN2CC1)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C22H26N2O3/c1-14-2-4-17(27-14)11-24-12-18(16-3-5-19-20(10-16)26-13-25-19)22-21(24)15-6-8-23(22)9-7-15/h2-5,10,15,18,21-22H,6-9,11-13H2,1H3/t18-,21+,22+/m0/s1
• InChIKey: XRDQDEKFSWANIW-VLCRHTCISA-N

名称和登记号

名称

• IUPAC标准名: (2R,3R,6R)-3-(2H-1,3-benzodioxol-5-yl)-5-[(5-methylfuran-2-yl)methyl]-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• IUPAC传统名: (2R,3R,6R)-3-(2H-1,3-benzodioxol-5-yl)-5-[(5-methylfuran-2-yl)methyl]-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• 别名: (3R*,3aR*,7aR*)-3-(1,3-benzodioxol-5-yl)-1-[(5-methyl-2-furyl)methyl]octahydro-4,7-ethanopyrrolo[3,2-b]pyridine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.76530445
• LogD (pH = 7.4): 0.55043405
• Log P: 2.7346625
• 摩尔折射率: 102.9565 cm^3
• 极化性: 40.21461 Å^3
• 极化表面积: 38.08 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: 5
• 质子供体: 0
• Log P: 3.16
• LOG S: -3.56
• 极化表面积: 38.08 Å^2
• 可自由旋转的化学键: 3