(1S,4S)-5-[(6-chloro-2H-1,3-benzodioxol-5-yl)methyl]-2-(2,5-dimethoxyphenyl)-2,5-diazabicyclo[2.2.1]heptan-3-one

• ChemBase编号: 698849
• 分子式: C21H21ClN2O5
• 平均质量: 416.85484
• 单一同位素质量: 416.11389946
• SMILES: N1(C(=O)[C@H]2N(C[C@@H]1C2)Cc1c(cc2c(c1)OCO2)Cl)c1cc(ccc1OC)OC
• Canonical SMILES: COc1ccc(c(c1)N1[C@H]2C[C@@H](C1=O)N(C2)Cc1cc2OCOc2cc1Cl)OC
• InChI: InChI=1S/C21H21ClN2O5/c1-26-14-3-4-18(27-2)16(7-14)24-13-6-17(21(24)25)23(10-13)9-12-5-19-20(8-15(12)22)29-11-28-19/h3-5,7-8,13,17H,6,9-11H2,1-2H3/t13-,17-/m0/s1
• InChIKey: OZDIWCMFWJBIJP-GUYCJALGSA-N

名称和登记号

名称

• IUPAC标准名: (1S,4S)-5-[(6-chloro-2H-1,3-benzodioxol-5-yl)methyl]-2-(2,5-dimethoxyphenyl)-2,5-diazabicyclo[2.2.1]heptan-3-one
• IUPAC传统名: (1S,4S)-5-[(6-chloro-2H-1,3-benzodioxol-5-yl)methyl]-2-(2,5-dimethoxyphenyl)-2,5-diazabicyclo[2.2.1]heptan-3-one
• 别名: (1S*,4S*)-5-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-2-(2,5-dimethoxyphenyl)-2,5-diazabicyclo[2.2.1]heptan-3-one

理论计算性质

JChem

• Acid pKa: 17.34091
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.486752
• LogD (pH = 7.4): 2.5900729
• Log P: 2.5915627
• 摩尔折射率: 105.9195 cm^3
• 极化性: 41.66227 Å^3
• 极化表面积: 60.47 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: 6
• 质子供体: 0
• Log P: 4.4
• LOG S: -1.38
• 极化表面积: 60.47 Å^2
• 可自由旋转的化学键: 3