(1S,4S)-2-(3-chlorophenyl)-5-(quinolin-6-ylmethyl)-2,5-diazabicyclo[2.2.1]heptan-3-one

• ChemBase编号: 518376
• 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)Cc1cc2c(nccc2)cc1)c1cc(Cl)ccc1
• Canonical SMILES: Clc1cccc(c1)N1[C@H]2C[C@@H](C1=O)N(C2)Cc1ccc2c(c1)cccn2
• InChI: InChI=1S/C21H18ClN3O/c22-16-4-1-5-17(10-16)25-18-11-20(21(25)26)24(13-18)12-14-6-7-19-15(9-14)3-2-8-23-19/h1-10,18,20H,11-13H2/t18-,20-/m0/s1
• InChIKey: HGNLBPOWOPZZEJ-ICSRJNTNSA-N

名称和登记号

名称

• IUPAC标准名: (1S,4S)-2-(3-chlorophenyl)-5-(quinolin-6-ylmethyl)-2,5-diazabicyclo[2.2.1]heptan-3-one
• IUPAC传统名: (1S,4S)-2-(3-chlorophenyl)-5-(quinolin-6-ylmethyl)-2,5-diazabicyclo[2.2.1]heptan-3-one
• 别名: (1S*,4S*)-2-(3-chlorophenyl)-5-(6-quinolinylmethyl)-2,5-diazabicyclo[2.2.1]heptan-3-one

理论计算性质

JChem

• Acid pKa: 17.39004
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.3047128
• LogD (pH = 7.4): 3.378284
• Log P: 3.4413264
• 摩尔折射率: 101.1475 cm^3
• 极化性: 40.72026 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: -3.4
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 3