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

• ChemBase编号: 695999
• 分子式: C20H18ClN5O
• 平均质量: 379.84282
• 单一同位素质量: 379.1199879
• SMILES: C1(=O)N([C@H]2C[C@@H]1N(Cc1n(c3ncccn3)ccc1)C2)c1cc(Cl)ccc1
• Canonical SMILES: Clc1cccc(c1)N1[C@@H]2CN([C@H](C1=O)C2)Cc1cccn1c1ncccn1
• InChI: InChI=1S/C20H18ClN5O/c21-14-4-1-5-15(10-14)26-17-11-18(19(26)27)24(13-17)12-16-6-2-9-25(16)20-22-7-3-8-23-20/h1-10,17-18H,11-13H2/t17-,18-/m0/s1
• InChIKey: NLPXZGHRGOBDEN-ROUUACIJSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 17.388605
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.32982
• LogD (pH = 7.4): 2.9049003
• Log P: 2.9204671
• 摩尔折射率: 113.4664 cm^3
• 极化性: 39.63488 Å^3
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.71
• LOG S: -3.1
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 4