(2S,4R)-1-[(2-chloro-6-fluorophenyl)methyl]-N-(1,1-dioxo-1λ6-thiolan-3-yl)-4-[(4-methoxyphenyl)sulfanyl]pyrrolidine-2-carboxamide

• ChemBase编号: 669450
• 分子式: C23H26ClFN2O4S2
• 平均质量: 513.0449432
• 单一同位素质量: 512.10065522
• SMILES: S1(=O)(=O)CC(NC(=O)[C@H]2N(Cc3c(F)cccc3Cl)C[C@@H](C2)Sc2ccc(cc2)OC)CC1
• Canonical SMILES: COc1ccc(cc1)S[C@@H]1C[C@H](N(C1)Cc1c(F)cccc1Cl)C(=O)NC1CCS(=O)(=O)C1
• InChI: InChI=1S/C23H26ClFN2O4S2/c1-31-16-5-7-17(8-6-16)32-18-11-22(23(28)26-15-9-10-33(29,30)14-15)27(12-18)13-19-20(24)3-2-4-21(19)25/h2-8,15,18,22H,9-14H2,1H3,(H,26,28)/t15?,18-,22+/m1/s1
• InChIKey: PJWUTIRFKPBYJA-NVCQQIJVSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-1-[(2-chloro-6-fluorophenyl)methyl]-N-(1,1-dioxo-1λ^6-thiolan-3-yl)-4-[(4-methoxyphenyl)sulfanyl]pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-1-[(2-chloro-6-fluorophenyl)methyl]-N-(1,1-dioxo-1λ^6-thiolan-3-yl)-4-[(4-methoxyphenyl)sulfanyl]pyrrolidine-2-carboxamide
• 别名: (4R)-1-(2-chloro-6-fluorobenzyl)-N-(1,1-dioxidotetrahydro-3-thienyl)-4-[(4-methoxyphenyl)thio]-L-prolinamide

理论计算性质

JChem

• Acid pKa: 13.640747
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.4361374
• LogD (pH = 7.4): 2.4824805
• Log P: 2.4831047
• 摩尔折射率: 128.7748 cm^3
• 极化性: 50.95797 Å^3
• 极化表面积: 75.71 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: 5
• 质子供体: 1
• Log P: 3.34
• LOG S: -4.15
• 极化表面积: 75.71 Å^2
• 可自由旋转的化学键: 6