(1R,5S)-6-[(2,2-dimethyl-2,3-dihydro-1-benzofuran-5-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 492407
• 分子式: C18H26N2O
• 平均质量: 286.41184
• 单一同位素质量: 286.20451346
• SMILES: N1(Cc2cc3c(OC(C3)(C)C)cc2)C[C@@H]2CC[C@H]1CNC2
• Canonical SMILES: CC1(C)Oc2c(C1)cc(cc2)CN1C[C@H]2CNC[C@@H]1CC2
• InChI: InChI=1S/C18H26N2O/c1-18(2)8-15-7-13(4-6-17(15)21-18)11-20-12-14-3-5-16(20)10-19-9-14/h4,6-7,14,16,19H,3,5,8-12H2,1-2H3/t14-,16+/m1/s1
• InChIKey: CKWCBYZRLZFWTB-ZBFHGGJFSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5S)-6-[(2,2-dimethyl-2,3-dihydro-1-benzofuran-5-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1R,5S)-6-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1R*,5S*)-6-[(2,2-dimethyl-2,3-dihydro-1-benzofuran-5-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.236562
• LogD (pH = 7.4): -0.31729284
• Log P: 2.5281694
• 摩尔折射率: 86.0073 cm^3
• 极化性: 33.906387 Å^3
• 极化表面积: 24.5 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: 3
• 质子供体: 1
• Log P: 3.06
• LOG S: -2.89
• 极化表面积: 24.5 Å^2
• 可自由旋转的化学键: 2