(1S,4S)-2-(3-chloro-4-methoxyphenyl)-5-[(7-methoxy-2H-1,3-benzodioxol-5-yl)methyl]-2,5-diazabicyclo[2.2.1]heptan-3-one

• ChemBase编号: 388489
• 分子式: C21H21ClN2O5
• 平均质量: 416.85484
• 单一同位素质量: 416.11389946
• SMILES: C1(=O)N([C@H]2C[C@@H]1N(C2)Cc1cc2c(c(c1)OC)OCO2)c1cc(c(cc1)OC)Cl
• Canonical SMILES: COc1ccc(cc1Cl)N1[C@@H]2CN([C@H](C1=O)C2)Cc1cc(OC)c2c(c1)OCO2
• InChI: InChI=1S/C21H21ClN2O5/c1-26-17-4-3-13(7-15(17)22)24-14-8-16(21(24)25)23(10-14)9-12-5-18(27-2)20-19(6-12)28-11-29-20/h3-7,14,16H,8-11H2,1-2H3/t14-,16-/m0/s1
• InChIKey: LBSHZILTRWNODG-HOCLYGCPSA-N

名称和登记号

名称

• IUPAC标准名: (1S,4S)-2-(3-chloro-4-methoxyphenyl)-5-[(7-methoxy-2H-1,3-benzodioxol-5-yl)methyl]-2,5-diazabicyclo[2.2.1]heptan-3-one
• IUPAC传统名: (1S,4S)-2-(3-chloro-4-methoxyphenyl)-5-[(7-methoxy-2H-1,3-benzodioxol-5-yl)methyl]-2,5-diazabicyclo[2.2.1]heptan-3-one
• 别名: (1S*,4S*)-2-(3-chloro-4-methoxyphenyl)-5-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-2,5-diazabicyclo[2.2.1]heptan-3-one

理论计算性质

JChem

• Acid pKa: 17.395592
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.256062
• LogD (pH = 7.4): 2.5852358
• Log P: 2.5915627
• 摩尔折射率: 105.9195 cm^3
• 极化性: 41.682198 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: 4.24
• LOG S: -1.51
• 极化表面积: 60.47 Å^2
• 可自由旋转的化学键: 3