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

• ChemBase编号: 712543
• 分子式: C21H20ClN5O2
• 平均质量: 409.8688
• 单一同位素质量: 409.13055259
• SMILES: N1(C(=O)[C@H]2N(Cc3n(c4ncccn4)ccc3)C[C@@H]1C2)c1cc(ccc1OC)Cl
• Canonical SMILES: COc1ccc(cc1N1[C@@H]2CN([C@H](C1=O)C2)Cc1cccn1c1ncccn1)Cl
• InChI: InChI=1S/C21H20ClN5O2/c1-29-19-6-5-14(22)10-17(19)27-16-11-18(20(27)28)25(13-16)12-15-4-2-9-26(15)21-23-7-3-8-24-21/h2-10,16,18H,11-13H2,1H3/t16-,18-/m0/s1
• InChIKey: NMULAKZHKTVFLP-WMZOPIPTSA-N

名称和登记号

名称

• IUPAC标准名: (1S,4S)-2-(5-chloro-2-methoxyphenyl)-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-(5-chloro-2-methoxyphenyl)-5-{[1-(pyrimidin-2-yl)pyrrol-2-yl]methyl}-2,5-diazabicyclo[2.2.1]heptan-3-one
• 别名: (1S*,4S*)-2-(5-chloro-2-methoxyphenyl)-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: 17.341364
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.3663652
• LogD (pH = 7.4): 2.754714
• Log P: 2.762796
• 摩尔折射率: 119.9296 cm^3
• 极化性: 42.162952 Å^3
• 极化表面积: 63.49 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 3.63
• LOG S: -2.69
• 极化表面积: 63.49 Å^2
• 可自由旋转的化学键: 4