(1S,4S)-5-(5-chloro-3-methyl-1H-indole-2-carbonyl)-2-(2-fluorophenyl)-2,5-diazabicyclo[2.2.1]heptan-3-one

• ChemBase编号: 770078
• 分子式: C21H17ClFN3O2
• 平均质量: 397.8299832
• 单一同位素质量: 397.0993327
• SMILES: N1([C@@H]2C(=O)N([C@@H](C2)C1)c1c(F)cccc1)C(=O)c1[nH]c2c(c1C)cc(cc2)Cl
• Canonical SMILES: Clc1ccc2c(c1)c(C)c([nH]2)C(=O)N1C[C@@H]2C[C@H]1C(=O)N2c1ccccc1F
• InChI: InChI=1S/C21H17ClFN3O2/c1-11-14-8-12(22)6-7-16(14)24-19(11)21(28)25-10-13-9-18(25)20(27)26(13)17-5-3-2-4-15(17)23/h2-8,13,18,24H,9-10H2,1H3/t13-,18-/m0/s1
• InChIKey: ZZDFQLKEMHZCDK-UGSOOPFHSA-N

名称和登记号

名称

• IUPAC标准名: (1S,4S)-5-(5-chloro-3-methyl-1H-indole-2-carbonyl)-2-(2-fluorophenyl)-2,5-diazabicyclo[2.2.1]heptan-3-one
• IUPAC传统名: (1S,4S)-5-(5-chloro-3-methyl-1H-indole-2-carbonyl)-2-(2-fluorophenyl)-2,5-diazabicyclo[2.2.1]heptan-3-one
• 别名: (1S*,4S*)-5-[(5-chloro-3-methyl-1H-indol-2-yl)carbonyl]-2-(2-fluorophenyl)-2,5-diazabicyclo[2.2.1]heptan-3-one

理论计算性质

JChem

• Acid pKa: 13.305856
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.3151538
• LogD (pH = 7.4): 3.3151534
• Log P: 3.3151538
• 摩尔折射率: 103.7769 cm^3
• 极化性: 40.220154 Å^3
• 极化表面积: 56.41 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 4.66
• LOG S: -6.23
• 极化表面积: 56.41 Å^2
• 可自由旋转的化学键: 2