(1S,4S)-2-(5-chloro-2-methoxyphenyl)-5-[(2E)-3-(3-fluorophenyl)prop-2-enoyl]-2,5-diazabicyclo[2.2.1]heptan-3-one

• ChemBase编号: 651751
• 分子式: C21H18ClFN2O3
• 平均质量: 400.8306232
• 单一同位素质量: 400.09899835
• SMILES: N1(C(=O)[C@H]2N(C[C@@H]1C2)C(=O)/C=C/c1cc(F)ccc1)c1cc(ccc1OC)Cl
• Canonical SMILES: COc1ccc(cc1N1[C@H]2C[C@@H](C1=O)N(C2)C(=O)/C=C/c1cccc(c1)F)Cl
• InChI: InChI=1S/C21H18ClFN2O3/c1-28-19-7-6-14(22)10-17(19)25-16-11-18(21(25)27)24(12-16)20(26)8-5-13-3-2-4-15(23)9-13/h2-10,16,18H,11-12H2,1H3/b8-5+/t16-,18-/m0/s1
• InChIKey: BCIDXCRCMVKKSB-WIVVLVHASA-N

名称和登记号

名称

• IUPAC标准名: (1S,4S)-2-(5-chloro-2-methoxyphenyl)-5-[(2E)-3-(3-fluorophenyl)prop-2-enoyl]-2,5-diazabicyclo[2.2.1]heptan-3-one
• IUPAC传统名: (1S,4S)-2-(5-chloro-2-methoxyphenyl)-5-[(2E)-3-(3-fluorophenyl)prop-2-enoyl]-2,5-diazabicyclo[2.2.1]heptan-3-one
• 别名: (1S*,4S*)-2-(5-chloro-2-methoxyphenyl)-5-[(2E)-3-(3-fluorophenyl)-2-propenoyl]-2,5-diazabicyclo[2.2.1]heptan-3-one

理论计算性质

JChem

• Acid pKa: 14.106223
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.1305552
• LogD (pH = 7.4): 3.1305556
• Log P: 3.1305556
• 摩尔折射率: 103.9806 cm^3
• 极化性: 39.530262 Å^3
• 极化表面积: 49.85 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: 3
• 质子供体: 0
• Log P: 4.96
• LOG S: -5.23
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 3