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

• ChemBase编号: 370995
• 分子式: C21H24N2O2S
• 平均质量: 368.49246
• 单一同位素质量: 368.15584902
• SMILES: N1([C@H]2[C@@H]([C@@H](C1)c1cc3c(OCO3)cc1)N1CCC2CC1)Cc1cscc1
• Canonical SMILES: c1scc(c1)CN1C[C@H]([C@@H]2[C@H]1C1CCN2CC1)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C21H24N2O2S/c1-2-18-19(25-13-24-18)9-16(1)17-11-23(10-14-5-8-26-12-14)20-15-3-6-22(7-4-15)21(17)20/h1-2,5,8-9,12,15,17,20-21H,3-4,6-7,10-11,13H2/t17-,20+,21+/m0/s1
• InChIKey: CZTPWFUBVARWIO-IOMROCGXSA-N

名称和登记号

名称

• IUPAC标准名: (2R,3R,6R)-3-(2H-1,3-benzodioxol-5-yl)-5-(thiophen-3-ylmethyl)-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-(thiophen-3-ylmethyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• 别名: (3R*,3aR*,7aR*)-3-(1,3-benzodioxol-5-yl)-1-(3-thienylmethyl)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): -0.3061305
• LogD (pH = 7.4): 0.93790734
• Log P: 3.2552965
• 摩尔折射率: 102.5217 cm^3
• 极化性: 40.233814 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: 3.21
• LOG S: -3.62
• 极化表面积: 24.94 Å^2
• 可自由旋转的化学键: 3