methyl (2S,4S)-1-[(3,4-difluorophenyl)methyl]-4-(furan-2-amido)pyrrolidine-2-carboxylate

• ChemBase编号: 407691
• 分子式: C18H18F2N2O4
• 平均质量: 364.3433264
• 单一同位素质量: 364.12346351
• SMILES: N1([C@H](C(=O)OC)C[C@H](NC(=O)c2occc2)C1)Cc1cc(c(cc1)F)F
• Canonical SMILES: COC(=O)[C@@H]1C[C@@H](CN1Cc1ccc(c(c1)F)F)NC(=O)c1ccco1
• InChI: InChI=1S/C18H18F2N2O4/c1-25-18(24)15-8-12(21-17(23)16-3-2-6-26-16)10-22(15)9-11-4-5-13(19)14(20)7-11/h2-7,12,15H,8-10H2,1H3,(H,21,23)/t12-,15-/m0/s1
• InChIKey: NBQOSAIXMASSOM-WFASDCNBSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S,4S)-1-[(3,4-difluorophenyl)methyl]-4-(furan-2-amido)pyrrolidine-2-carboxylate
• IUPAC传统名: methyl (2S,4S)-1-[(3,4-difluorophenyl)methyl]-4-(furan-2-amido)pyrrolidine-2-carboxylate
• 别名: methyl (4S)-1-(3,4-difluorobenzyl)-4-(2-furoylamino)-L-prolinate

理论计算性质

JChem

• Acid pKa: 14.121973
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.8893409
• LogD (pH = 7.4): 1.9199611
• Log P: 1.9203658
• 摩尔折射率: 88.6541 cm^3
• 极化性: 33.59284 Å^3
• 极化表面积: 71.78 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: 5
• 质子供体: 1
• Log P: 2.36
• LOG S: -3.84
• 极化表面积: 71.78 Å^2
• 可自由旋转的化学键: 5