methyl 4-{[(2S,4R)-4-[(4-fluorophenyl)sulfanyl]-2-[(propan-2-yl)carbamoyl]pyrrolidin-1-yl]methyl}benzoate

• ChemBase编号: 493707
• 分子式: C23H27FN2O3S
• 平均质量: 430.5354832
• 单一同位素质量: 430.17264195
• SMILES: N1([C@H](C(=O)NC(C)C)C[C@H](C1)Sc1ccc(F)cc1)Cc1ccc(C(=O)OC)cc1
• Canonical SMILES: COC(=O)c1ccc(cc1)CN1C[C@@H](C[C@H]1C(=O)NC(C)C)Sc1ccc(cc1)F
• InChI: InChI=1S/C23H27FN2O3S/c1-15(2)25-22(27)21-12-20(30-19-10-8-18(24)9-11-19)14-26(21)13-16-4-6-17(7-5-16)23(28)29-3/h4-11,15,20-21H,12-14H2,1-3H3,(H,25,27)/t20-,21+/m1/s1
• InChIKey: BVWWLZNBCGFQLI-RTWAWAEBSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-{[(2S,4R)-4-[(4-fluorophenyl)sulfanyl]-2-[(propan-2-yl)carbamoyl]pyrrolidin-1-yl]methyl}benzoate
• IUPAC传统名: methyl 4-{[(2S,4R)-4-[(4-fluorophenyl)sulfanyl]-2-(isopropylcarbamoyl)pyrrolidin-1-yl]methyl}benzoate
• 别名: methyl 4-({(2S,4R)-4-[(4-fluorophenyl)thio]-2-[(isopropylamino)carbonyl]-1-pyrrolidinyl}methyl)benzoate

理论计算性质

JChem

• Acid pKa: 14.423251
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.220074
• LogD (pH = 7.4): 3.772693
• Log P: 4.033508
• 摩尔折射率: 118.1485 cm^3
• 极化性: 45.62254 Å^3
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.48
• LOG S: -5.06
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 6