(1S,4S)-2-(3-chlorophenyl)-5-(quinolin-8-ylmethyl)-2,5-diazabicyclo[2.2.1]heptan-3-one

• ChemBase编号: 555095
• 分子式: C21H18ClN3O
• 平均质量: 363.84012
• 单一同位素质量: 363.11383989
• SMILES: C1(=O)N([C@H]2C[C@@H]1N(C2)Cc1c2ncccc2ccc1)c1cc(Cl)ccc1
• Canonical SMILES: Clc1cccc(c1)N1[C@@H]2CN([C@H](C1=O)C2)Cc1cccc2c1nccc2
• InChI: InChI=1S/C21H18ClN3O/c22-16-7-2-8-17(10-16)25-18-11-19(21(25)26)24(13-18)12-15-5-1-4-14-6-3-9-23-20(14)15/h1-10,18-19H,11-13H2/t18-,19-/m0/s1
• InChIKey: QEXYNONTHQXHGI-OALUTQOASA-N

名称和登记号

名称

• IUPAC标准名: (1S,4S)-2-(3-chlorophenyl)-5-(quinolin-8-ylmethyl)-2,5-diazabicyclo[2.2.1]heptan-3-one
• IUPAC传统名: (1S,4S)-2-(3-chlorophenyl)-5-(quinolin-8-ylmethyl)-2,5-diazabicyclo[2.2.1]heptan-3-one
• 别名: (1S*,4S*)-2-(3-chlorophenyl)-5-(8-quinolinylmethyl)-2,5-diazabicyclo[2.2.1]heptan-3-one

理论计算性质

JChem

• Acid pKa: 17.390001
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.1564176
• LogD (pH = 7.4): 3.3509974
• Log P: 3.4413264
• 摩尔折射率: 101.1475 cm^3
• 极化性: 40.72133 Å^3
• 极化表面积: 36.44 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: 4.83
• LOG S: -3.3
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 3