methyl N-{[(2S,4S)-4-fluoro-1-[4-(5-methylfuran-2-yl)benzoyl]pyrrolidin-2-yl]methyl}carbamate

• ChemBase编号: 462126
• 分子式: C19H21FN2O4
• 平均质量: 360.3794432
• 单一同位素质量: 360.14853538
• SMILES: N1(C(=O)c2ccc(c3oc(cc3)C)cc2)[C@@H](C[C@@H](C1)F)CNC(=O)OC
• Canonical SMILES: COC(=O)NC[C@@H]1C[C@@H](CN1C(=O)c1ccc(cc1)c1ccc(o1)C)F
• InChI: InChI=1S/C19H21FN2O4/c1-12-3-8-17(26-12)13-4-6-14(7-5-13)18(23)22-11-15(20)9-16(22)10-21-19(24)25-2/h3-8,15-16H,9-11H2,1-2H3,(H,21,24)/t15-,16-/m0/s1
• InChIKey: RYDULFNCVOSGHG-HOTGVXAUSA-N

名称和登记号

名称

• IUPAC标准名: methyl N-{[(2S,4S)-4-fluoro-1-[4-(5-methylfuran-2-yl)benzoyl]pyrrolidin-2-yl]methyl}carbamate
• IUPAC传统名: methyl N-{[(2S,4S)-4-fluoro-1-[4-(5-methylfuran-2-yl)benzoyl]pyrrolidin-2-yl]methyl}carbamate
• 别名: methyl ({(2S,4S)-4-fluoro-1-[4-(5-methyl-2-furyl)benzoyl]pyrrolidin-2-yl}methyl)carbamate

理论计算性质

JChem

• Acid pKa: 14.098951
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.0283842
• LogD (pH = 7.4): 2.0283842
• Log P: 2.0283842
• 摩尔折射率: 93.4608 cm^3
• 极化性: 36.52767 Å^3
• 极化表面积: 71.78 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.69
• LOG S: -3.27
• 极化表面积: 71.78 Å^2
• 可自由旋转的化学键: 5