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

• ChemBase编号: 663368
• 分子式: C17H18ClN3O
• 平均质量: 315.79732
• 单一同位素质量: 315.11383989
• SMILES: C1(=O)N([C@H]2C[C@@H]1N(C2)Cc1n(ccc1)C)c1cc(Cl)ccc1
• Canonical SMILES: Clc1cccc(c1)N1[C@@H]2CN([C@H](C1=O)C2)Cc1cccn1C
• InChI: InChI=1S/C17H18ClN3O/c1-19-7-3-6-14(19)10-20-11-15-9-16(20)17(22)21(15)13-5-2-4-12(18)8-13/h2-8,15-16H,9-11H2,1H3/t15-,16-/m0/s1
• InChIKey: TVWNCOOHUDBJAI-HOTGVXAUSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 17.388613
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.6889774
• LogD (pH = 7.4): 2.4776967
• Log P: 2.5072331
• 摩尔折射率: 86.7592 cm^3
• 极化性: 33.568157 Å^3
• 极化表面积: 28.48 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: 3.74
• LOG S: -2.69
• 极化表面积: 28.48 Å^2
• 可自由旋转的化学键: 3