(1S,4S)-2-(2-chlorophenyl)-5-[(2-hydroxy-3-methoxyphenyl)methyl]-2,5-diazabicyclo[2.2.1]heptan-3-one

• ChemBase编号: 407766
• 分子式: C19H19ClN2O3
• 平均质量: 358.81876
• 单一同位素质量: 358.10842016
• SMILES: N1(C(=O)[C@H]2N(C[C@@H]1C2)Cc1c(c(OC)ccc1)O)c1c(Cl)cccc1
• Canonical SMILES: COc1cccc(c1O)CN1C[C@@H]2C[C@H]1C(=O)N2c1ccccc1Cl
• InChI: InChI=1S/C19H19ClN2O3/c1-25-17-8-4-5-12(18(17)23)10-21-11-13-9-16(21)19(24)22(13)15-7-3-2-6-14(15)20/h2-8,13,16,23H,9-11H2,1H3/t13-,16-/m0/s1
• InChIKey: MMCCGWSQEVVONN-BBRMVZONSA-N

名称和登记号

名称

• IUPAC标准名: (1S,4S)-2-(2-chlorophenyl)-5-[(2-hydroxy-3-methoxyphenyl)methyl]-2,5-diazabicyclo[2.2.1]heptan-3-one
• IUPAC传统名: (1S,4S)-2-(2-chlorophenyl)-5-[(2-hydroxy-3-methoxyphenyl)methyl]-2,5-diazabicyclo[2.2.1]heptan-3-one
• 别名: (1S*,4S*)-2-(2-chlorophenyl)-5-(2-hydroxy-3-methoxybenzyl)-2,5-diazabicyclo[2.2.1]heptan-3-one

理论计算性质

JChem

• Acid pKa: 9.192341
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.0899382
• LogD (pH = 7.4): 2.791613
• Log P: 2.8224351
• 摩尔折射率: 95.6703 cm^3
• 极化性: 37.248802 Å^3
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.29
• LOG S: -2.37
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 3