(2R,3R,6R)-3-(2H-1,3-benzodioxol-5-yl)-5-(1-methylpiperidin-4-yl)-1,5-diazatricyclo[5.2.2.02,6]undecane

• ChemBase编号: 319803
• 分子式: C22H31N3O2
• 平均质量: 369.50044
• 单一同位素质量: 369.24162725
• SMILES: N1([C@H]2[C@@H]([C@@H](C1)c1cc3c(OCO3)cc1)N1CCC2CC1)C1CCN(CC1)C
• Canonical SMILES: CN1CCC(CC1)N1C[C@H]([C@@H]2[C@H]1C1CCN2CC1)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C22H31N3O2/c1-23-8-6-17(7-9-23)25-13-18(16-2-3-19-20(12-16)27-14-26-19)22-21(25)15-4-10-24(22)11-5-15/h2-3,12,15,17-18,21-22H,4-11,13-14H2,1H3/t18-,21+,22+/m0/s1
• InChIKey: AHBPUTZVNYFCSK-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-(1-methylpiperidin-4-yl)-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-(1-methylpiperidin-4-yl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• 别名: (3R*,3aR*,7aR*)-3-(1,3-benzodioxol-5-yl)-1-(1-methylpiperidin-4-yl)octahydro-4,7-ethanopyrrolo[3,2-b]pyridine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -3.5961986
• LogD (pH = 7.4): -1.704218
• Log P: 1.7771875
• 摩尔折射率: 106.2544 cm^3
• 极化性: 42.001827 Å^3
• 极化表面积: 28.18 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: 5
• 质子供体: 0
• Log P: 2.59
• LOG S: -3.1
• 极化表面积: 28.18 Å^2
• 可自由旋转的化学键: 2