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

• ChemBase编号: 841044
• 分子式: C17H17ClN2OS
• 平均质量: 332.84768
• 单一同位素质量: 332.07501185
• SMILES: C1(=O)N([C@H]2C[C@@H]1N(C2)Cc1sc(cc1)C)c1cc(Cl)ccc1
• Canonical SMILES: Clc1cccc(c1)N1[C@H]2C[C@@H](C1=O)N(C2)Cc1ccc(s1)C
• InChI: InChI=1S/C17H17ClN2OS/c1-11-5-6-15(22-11)10-19-9-14-8-16(19)17(21)20(14)13-4-2-3-12(18)7-13/h2-7,14,16H,8-10H2,1H3/t14-,16-/m0/s1
• InChIKey: QPMWNIQSWBLKQG-HOCLYGCPSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 17.389172
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.574618
• LogD (pH = 7.4): 3.7553933
• Log P: 3.842414
• 摩尔折射率: 89.1724 cm^3
• 极化性: 34.52294 Å^3
• 极化表面积: 23.55 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: 2
• 质子供体: 0
• Log P: 4.81
• LOG S: -3.32
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 3