methyl (2S,4S)-4-(3-chloro-4-fluoro-1-benzothiophene-2-amido)-1-methylpyrrolidine-2-carboxylate

• ChemBase编号: 846847
• 分子式: C16H16ClFN2O3S
• 平均质量: 370.8262432
• 单一同位素质量: 370.05541928
• SMILES: c1(c(c2c(s1)cccc2F)Cl)C(=O)N[C@H]1C[C@H](N(C1)C)C(=O)OC
• Canonical SMILES: COC(=O)[C@@H]1C[C@@H](CN1C)NC(=O)c1sc2c(c1Cl)c(F)ccc2
• InChI: InChI=1S/C16H16ClFN2O3S/c1-20-7-8(6-10(20)16(22)23-2)19-15(21)14-13(17)12-9(18)4-3-5-11(12)24-14/h3-5,8,10H,6-7H2,1-2H3,(H,19,21)/t8-,10-/m0/s1
• InChIKey: NJUSDCWXSZWQCP-WPRPVWTQSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S,4S)-4-(3-chloro-4-fluoro-1-benzothiophene-2-amido)-1-methylpyrrolidine-2-carboxylate
• IUPAC传统名: methyl (2S,4S)-4-(3-chloro-4-fluoro-1-benzothiophene-2-amido)-1-methylpyrrolidine-2-carboxylate
• 别名: methyl (2S,4S)-4-{[(3-chloro-4-fluoro-1-benzothien-2-yl)carbonyl]amino}-1-methylpyrrolidine-2-carboxylate

理论计算性质

JChem

• Acid pKa: 13.505796
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.408103
• LogD (pH = 7.4): 2.6023183
• Log P: 2.605453
• 摩尔折射率: 89.3632 cm^3
• 极化性: 35.473274 Å^3
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.62
• LOG S: -4.14
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 4