(1S,4S)-2-(2-chlorophenyl)-5-(furan-3-ylmethyl)-2,5-diazabicyclo[2.2.1]heptan-3-one

• ChemBase编号: 632941
• 分子式: C16H15ClN2O2
• 平均质量: 302.7555
• 单一同位素质量: 302.08220541
• SMILES: N1(C(=O)[C@H]2N(C[C@@H]1C2)Cc1cocc1)c1c(Cl)cccc1
• Canonical SMILES: O=C1[C@@H]2C[C@H](N1c1ccccc1Cl)CN2Cc1ccoc1
• InChI: InChI=1S/C16H15ClN2O2/c17-13-3-1-2-4-14(13)19-12-7-15(16(19)20)18(9-12)8-11-5-6-21-10-11/h1-6,10,12,15H,7-9H2/t12-,15-/m0/s1
• InChIKey: ZYMWTPCEAZBPEC-WFASDCNBSA-N

名称和登记号

名称

• IUPAC标准名: (1S,4S)-2-(2-chlorophenyl)-5-(furan-3-ylmethyl)-2,5-diazabicyclo[2.2.1]heptan-3-one
• IUPAC传统名: (1S,4S)-2-(2-chlorophenyl)-5-(furan-3-ylmethyl)-2,5-diazabicyclo[2.2.1]heptan-3-one
• 别名: (1S*,4S*)-2-(2-chlorophenyl)-5-(3-furylmethyl)-2,5-diazabicyclo[2.2.1]heptan-3-one

理论计算性质

JChem

• Acid pKa: 17.361254
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.2035267
• LogD (pH = 7.4): 2.4203172
• Log P: 2.4239173
• 摩尔折射率: 79.7396 cm^3
• 极化性: 30.993614 Å^3
• 极化表面积: 36.69 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.01
• LOG S: -1.03
• 极化表面积: 36.69 Å^2
• 可自由旋转的化学键: 3