ethyl N-{[(2S,4S)-4-fluoro-1-[2-(2-oxo-2,3-dihydro-1,3-benzoxazol-3-yl)acetyl]pyrrolidin-2-yl]methyl}carbamate

• ChemBase编号: 614995
• 分子式: C17H20FN3O5
• 平均质量: 365.3562032
• 单一同位素质量: 365.13869898
• SMILES: n1(c(=O)oc2c1cccc2)CC(=O)N1[C@@H](C[C@@H](C1)F)CNC(=O)OCC
• Canonical SMILES: CCOC(=O)NC[C@@H]1C[C@@H](CN1C(=O)Cn1c(=O)oc2c1cccc2)F
• InChI: InChI=1S/C17H20FN3O5/c1-2-25-16(23)19-8-12-7-11(18)9-20(12)15(22)10-21-13-5-3-4-6-14(13)26-17(21)24/h3-6,11-12H,2,7-10H2,1H3,(H,19,23)/t11-,12-/m0/s1
• InChIKey: ADCLXZIQPKPTFW-RYUDHWBXSA-N

名称和登记号

名称

• IUPAC标准名: ethyl N-{[(2S,4S)-4-fluoro-1-[2-(2-oxo-2,3-dihydro-1,3-benzoxazol-3-yl)acetyl]pyrrolidin-2-yl]methyl}carbamate
• IUPAC传统名: ethyl N-{[(2S,4S)-4-fluoro-1-[2-(2-oxo-1,3-benzoxazol-3-yl)acetyl]pyrrolidin-2-yl]methyl}carbamate
• 别名: ethyl ({(2S,4S)-4-fluoro-1-[(2-oxo-1,3-benzoxazol-3(2H)-yl)acetyl]pyrrolidin-2-yl}methyl)carbamate

理论计算性质

JChem

• Acid pKa: 13.92703
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.5210061
• LogD (pH = 7.4): 0.521006
• Log P: 0.5210061
• 摩尔折射率: 87.6831 cm^3
• 极化性: 33.997993 Å^3
• 极化表面积: 88.18 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: 1.21
• LOG S: -2.9
• 极化表面积: 93.78 Å^2
• 可自由旋转的化学键: 6