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

• ChemBase编号: 687773
• 分子式: C22H26N2O2S
• 平均质量: 382.51904
• 单一同位素质量: 382.17149908
• SMILES: N1([C@H]2[C@@H]([C@@H](C1)c1cc3c(OCO3)cc1)N1CCC2CC1)Cc1c(ccs1)C
• Canonical SMILES: Cc1ccsc1CN1C[C@H]([C@@H]2[C@H]1C1CCN2CC1)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C22H26N2O2S/c1-14-6-9-27-20(14)12-24-11-17(16-2-3-18-19(10-16)26-13-25-18)22-21(24)15-4-7-23(22)8-5-15/h2-3,6,9-10,15,17,21-22H,4-5,7-8,11-13H2,1H3/t17-,21+,22+/m0/s1
• InChIKey: IMQFVNZLSMUALS-MTNREXPMSA-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-methylthiophen-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-[(3-methylthiophen-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-[(3-methyl-2-thienyl)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): 0.31114626
• LogD (pH = 7.4): 1.0726067
• Log P: 3.9011571
• 摩尔折射率: 107.347 cm^3
• 极化性: 41.993855 Å^3
• 极化表面积: 24.94 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: 4
• 质子供体: 0
• Log P: 3.67
• LOG S: -4.12
• 极化表面积: 24.94 Å^2
• 可自由旋转的化学键: 3