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

• ChemBase编号: 727129
• 分子式: C23H23FN2O3
• 平均质量: 394.4387232
• 单一同位素质量: 394.16927083
• SMILES: N1([C@H]2[C@@H]([C@@H](C1)c1cc3c(OCO3)cc1)N1CCC2CC1)C(=O)c1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)C(=O)N1C[C@H]([C@@H]2[C@H]1C1CCN2CC1)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C23H23FN2O3/c24-17-3-1-2-16(10-17)23(27)26-12-18(15-4-5-19-20(11-15)29-13-28-19)22-21(26)14-6-8-25(22)9-7-14/h1-5,10-11,14,18,21-22H,6-9,12-13H2/t18-,21+,22+/m0/s1
• InChIKey: TXLKUMZNOYRTGI-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-(3-fluorobenzoyl)-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-(3-fluorobenzoyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• 别名: (3R*,3aR*,7aR*)-3-(1,3-benzodioxol-5-yl)-1-(3-fluorobenzoyl)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): 0.7710825
• LogD (pH = 7.4): 2.4827123
• Log P: 2.974152
• 摩尔折射率: 105.9614 cm^3
• 极化性: 40.806564 Å^3
• 极化表面积: 42.01 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: 0
• Log P: 3.08
• LOG S: -4.71
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 2