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

• ChemBase编号: 845959
• 分子式: C21H21ClN4O2S
• 平均质量: 428.93504
• 单一同位素质量: 428.10737461
• SMILES: N1(C(=O)[C@H]2N(Cc3n(c4nccs4)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)Cc1cccn1c1nccs1)C
• InChI: InChI=1S/C21H21ClN4O2S/c1-13-8-17(19(28-2)10-16(13)22)26-15-9-18(20(26)27)24(12-15)11-14-4-3-6-25(14)21-23-5-7-29-21/h3-8,10,15,18H,9,11-12H2,1-2H3/t15-,18-/m0/s1
• InChIKey: AGSHLOOZLWIYQV-YJBOKZPZSA-N

名称和登记号

名称

• IUPAC标准名: (1S,4S)-2-(4-chloro-2-methoxy-5-methylphenyl)-5-{[1-(1,3-thiazol-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-(1,3-thiazol-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-(1,3-thiazol-2-yl)-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: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.5019977
• LogD (pH = 7.4): 3.8569262
• Log P: 3.8639843
• 摩尔折射率: 123.0422 cm^3
• 极化性: 43.508602 Å^3
• 极化表面积: 50.6 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: 5
• 质子供体: 0
• Log P: 4.63
• LOG S: -3.41
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 4