(1S,5R)-6-(cyclobutylmethyl)-3-[(7-methoxy-2H-1,3-benzodioxol-5-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 475791
• 分子式: C21H28N2O4
• 平均质量: 372.45802
• 单一同位素质量: 372.20490739
• SMILES: N1(C(=O)[C@@H]2CN(C[C@H]1CC2)Cc1cc2c(c(c1)OC)OCO2)CC1CCC1
• Canonical SMILES: COc1cc(CN2C[C@@H]3CC[C@H](C2)N(C3=O)CC2CCC2)cc2c1OCO2
• InChI: InChI=1S/C21H28N2O4/c1-25-18-7-15(8-19-20(18)27-13-26-19)9-22-11-16-5-6-17(12-22)23(21(16)24)10-14-3-2-4-14/h7-8,14,16-17H,2-6,9-13H2,1H3/t16-,17+/m0/s1
• InChIKey: SFHMTUAFHVVEOD-DLBZAZTESA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-(cyclobutylmethyl)-3-[(7-methoxy-2H-1,3-benzodioxol-5-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-6-(cyclobutylmethyl)-3-[(7-methoxy-2H-1,3-benzodioxol-5-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-6-(cyclobutylmethyl)-3-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-7-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.6567817
• LogD (pH = 7.4): 2.1488688
• Log P: 2.3630204
• 摩尔折射率: 100.9185 cm^3
• 极化性: 39.80971 Å^3
• 极化表面积: 51.24 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.06
• LOG S: -4.53
• 极化表面积: 51.24 Å^2
• 可自由旋转的化学键: 5