methyl (2S,4R)-4-(2-fluorobenzamido)-1-[(3-methylthiophen-2-yl)methyl]pyrrolidine-2-carboxylate

• ChemBase编号: 420007
• 分子式: C19H21FN2O3S
• 平均质量: 376.4450432
• 单一同位素质量: 376.12569176
• SMILES: N1([C@H](C(=O)OC)C[C@@H](NC(=O)c2c(F)cccc2)C1)Cc1c(ccs1)C
• Canonical SMILES: COC(=O)[C@@H]1C[C@H](CN1Cc1sccc1C)NC(=O)c1ccccc1F
• InChI: InChI=1S/C19H21FN2O3S/c1-12-7-8-26-17(12)11-22-10-13(9-16(22)19(24)25-2)21-18(23)14-5-3-4-6-15(14)20/h3-8,13,16H,9-11H2,1-2H3,(H,21,23)/t13-,16+/m1/s1
• InChIKey: OYHPROPAMWCNJO-CJNGLKHVSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S,4R)-4-(2-fluorobenzamido)-1-[(3-methylthiophen-2-yl)methyl]pyrrolidine-2-carboxylate
• IUPAC传统名: methyl (2S,4R)-4-(2-fluorobenzamido)-1-[(3-methylthiophen-2-yl)methyl]pyrrolidine-2-carboxylate
• 别名: methyl (4R)-4-[(2-fluorobenzoyl)amino]-1-[(3-methyl-2-thienyl)methyl]-L-prolinate

理论计算性质

JChem

• Acid pKa: 13.3592205
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.4615734
• LogD (pH = 7.4): 3.1233492
• Log P: 3.1437201
• 摩尔折射率: 97.9779 cm^3
• 极化性: 37.34573 Å^3
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.0
• LOG S: -4.25
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 5