(2S,4R)-N-(1-benzothiophen-2-ylmethyl)-1-[(2-chloro-6-fluorophenyl)methyl]-N-methyl-4-(pyrimidin-2-ylsulfanyl)pyrrolidine-2-carboxamide

• ChemBase编号: 384677
• 分子式: C26H24ClFN4OS2
• 平均质量: 527.0763632
• 单一同位素质量: 526.10640931
• SMILES: N1([C@H](C(=O)N(Cc2sc3c(c2)cccc3)C)C[C@H](C1)Sc1ncccn1)Cc1c(F)cccc1Cl
• Canonical SMILES: O=C([C@@H]1C[C@H](CN1Cc1c(F)cccc1Cl)Sc1ncccn1)N(Cc1cc2c(s1)cccc2)C
• InChI: InChI=1S/C26H24ClFN4OS2/c1-31(14-18-12-17-6-2-3-9-24(17)34-18)25(33)23-13-19(35-26-29-10-5-11-30-26)15-32(23)16-20-21(27)7-4-8-22(20)28/h2-12,19,23H,13-16H2,1H3/t19-,23+/m1/s1
• InChIKey: XUEKEDOHUGYVKX-XXBNENTESA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-N-(1-benzothiophen-2-ylmethyl)-1-[(2-chloro-6-fluorophenyl)methyl]-N-methyl-4-(pyrimidin-2-ylsulfanyl)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-N-(1-benzothiophen-2-ylmethyl)-1-[(2-chloro-6-fluorophenyl)methyl]-N-methyl-4-(pyrimidin-2-ylsulfanyl)pyrrolidine-2-carboxamide
• 别名: (4R)-N-(1-benzothien-2-ylmethyl)-1-(2-chloro-6-fluorobenzyl)-N-methyl-4-(2-pyrimidinylthio)-L-prolinamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 5.1457057
• LogD (pH = 7.4): 5.563529
• Log P: 5.5725813
• 摩尔折射率: 141.0044 cm^3
• 极化性: 55.23134 Å^3
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 5.5
• LOG S: -5.53
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 7