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

• ChemBase编号: 724702
• 分子式: C20H16ClFN2O2
• 平均质量: 370.8046432
• 单一同位素质量: 370.08843366
• SMILES: C1(=O)N([C@H]2C[C@@H]1N(C2)C(=O)/C=C/c1c(Cl)cccc1)c1c(F)cccc1
• Canonical SMILES: O=C(N1C[C@@H]2C[C@H]1C(=O)N2c1ccccc1F)/C=C/c1ccccc1Cl
• InChI: InChI=1S/C20H16ClFN2O2/c21-15-6-2-1-5-13(15)9-10-19(25)23-12-14-11-18(23)20(26)24(14)17-8-4-3-7-16(17)22/h1-10,14,18H,11-12H2/b10-9+/t14-,18-/m0/s1
• InChIKey: SKIQKNOXVWQQAC-NNSKXNQWSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 14.098108
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.2882266
• LogD (pH = 7.4): 3.2882268
• Log P: 3.2882268
• 摩尔折射率: 97.5174 cm^3
• 极化性: 36.99573 Å^3

Provided by Chembridge

• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 2
• 质子供体: 0
• Log P: 4.63
• LOG S: -5.02