1-[(1R,5R)-6-[(8-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethan-1-one

• ChemBase编号: 766884
• 分子式: C20H28N2O4
• 平均质量: 360.44732
• 单一同位素质量: 360.20490739
• SMILES: N1(C(=O)C)C[C@@H]2N(Cc3c(cc4c(c3)OCCCO4)OC)C[C@H](C1)CC2
• Canonical SMILES: COc1cc2OCCCOc2cc1CN1C[C@H]2CC[C@@H]1CN(C2)C(=O)C
• InChI: InChI=1S/C20H28N2O4/c1-14(23)21-10-15-4-5-17(13-21)22(11-15)12-16-8-19-20(9-18(16)24-2)26-7-3-6-25-19/h8-9,15,17H,3-7,10-13H2,1-2H3/t15-,17+/m0/s1
• InChIKey: JXHMZRXZPUZNHW-DOTOQJQBSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1R,5R)-6-[(8-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethan-1-one
• IUPAC传统名: 1-[(1R,5R)-6-[(8-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethanone
• 别名: (1R*,5R*)-3-acetyl-6-[(8-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.86611503
• LogD (pH = 7.4): 0.70056635
• Log P: 0.97416365
• 摩尔折射率: 99.0294 cm^3
• 极化性: 38.695328 Å^3
• 极化表面积: 51.24 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: 5
• 质子供体: 0
• Log P: 1.81
• LOG S: -3.37
• 极化表面积: 51.24 Å^2
• 可自由旋转的化学键: 3