4-{[(3S,4S)-3-hydroxy-4-(pyrrolidin-1-yl)pyrrolidin-1-yl]methyl}-N-(1,3-thiazol-2-yl)benzamide

• ChemBase编号: 592884
• 分子式: C19H24N4O2S
• 平均质量: 372.48446
• 单一同位素质量: 372.16199703
• SMILES: N(c1nccs1)C(=O)c1ccc(CN2C[C@@H]([C@H](C2)O)N2CCCC2)cc1
• Canonical SMILES: O[C@H]1CN(C[C@@H]1N1CCCC1)Cc1ccc(cc1)C(=O)Nc1nccs1
• InChI: InChI=1S/C19H24N4O2S/c24-17-13-22(12-16(17)23-8-1-2-9-23)11-14-3-5-15(6-4-14)18(25)21-19-20-7-10-26-19/h3-7,10,16-17,24H,1-2,8-9,11-13H2,(H,20,21,25)/t16-,17-/m0/s1
• InChIKey: ORALDKQMXOVVHI-IRXDYDNUSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[(3S,4S)-3-hydroxy-4-(pyrrolidin-1-yl)pyrrolidin-1-yl]methyl}-N-(1,3-thiazol-2-yl)benzamide
• IUPAC传统名: 4-{[(3S,4S)-3-hydroxy-4-(pyrrolidin-1-yl)pyrrolidin-1-yl]methyl}-N-(1,3-thiazol-2-yl)benzamide
• 别名: 4-{[(3'S*,4'S*)-4'-hydroxy-1,3'-bipyrrolidin-1'-yl]methyl}-N-1,3-thiazol-2-ylbenzamide

理论计算性质

JChem

• Acid pKa: 12.173715
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.3800852
• LogD (pH = 7.4): 0.10776231
• Log P: 2.0319192
• 摩尔折射率: 104.0397 cm^3
• 极化性: 39.516834 Å^3
• 极化表面积: 68.7 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: 2
• Log P: 2.02
• LOG S: -3.64
• 极化表面积: 68.7 Å^2
• 可自由旋转的化学键: 5