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

• ChemBase编号: 688180
• 分子式: C22H22ClN5O2
• 平均质量: 423.89538
• 单一同位素质量: 423.14620265
• SMILES: N1(C(=O)[C@H]2N(Cc3n(c4ncccn4)ccc3)C[C@@H]1C2)c1c(cc(c(c1)C)Cl)OC
• Canonical SMILES: COc1cc(Cl)c(cc1N1[C@@H]2CN([C@H](C1=O)C2)Cc1cccn1c1ncccn1)C
• InChI: InChI=1S/C22H22ClN5O2/c1-14-9-18(20(30-2)11-17(14)23)28-16-10-19(21(28)29)26(13-16)12-15-5-3-8-27(15)22-24-6-4-7-25-22/h3-9,11,16,19H,10,12-13H2,1-2H3/t16-,19-/m0/s1
• InChIKey: OVTAYBNLHYLGCL-LPHOPBHVSA-N

名称和登记号

名称

• IUPAC标准名: (1S,4S)-2-(4-chloro-2-methoxy-5-methylphenyl)-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-(4-chloro-2-methoxy-5-methylphenyl)-5-{[1-(pyrimidin-2-yl)pyrrol-2-yl]methyl}-2,5-diazabicyclo[2.2.1]heptan-3-one
• 别名: (1S*,4S*)-2-(4-chloro-2-methoxy-5-methylphenyl)-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: 17.344412
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.8514693
• LogD (pH = 7.4): 3.2672348
• Log P: 3.2762172
• 摩尔折射率: 124.9708 cm^3
• 极化性: 43.928474 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: 4.12
• LOG S: -3.19
• 极化表面积: 63.49 Å^2
• 可自由旋转的化学键: 4