2-cyclopentyl-N-{[(2S,4S)-1-[3-(dimethyl-1,2-oxazol-4-yl)propanoyl]-4-fluoropyrrolidin-2-yl]methyl}acetamide

• ChemBase编号: 658234
• 分子式: C20H30FN3O3
• 平均质量: 379.4689032
• 单一同位素质量: 379.22712006
• SMILES: N1(C(=O)CCc2c(onc2C)C)[C@@H](C[C@@H](C1)F)CNC(=O)CC1CCCC1
• Canonical SMILES: F[C@@H]1CN([C@@H](C1)CNC(=O)CC1CCCC1)C(=O)CCc1c(C)noc1C
• InChI: InChI=1S/C20H30FN3O3/c1-13-18(14(2)27-23-13)7-8-20(26)24-12-16(21)10-17(24)11-22-19(25)9-15-5-3-4-6-15/h15-17H,3-12H2,1-2H3,(H,22,25)/t16-,17-/m0/s1
• InChIKey: MTGDIGOESAMICA-IRXDYDNUSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclopentyl-N-{[(2S,4S)-1-[3-(dimethyl-1,2-oxazol-4-yl)propanoyl]-4-fluoropyrrolidin-2-yl]methyl}acetamide
• IUPAC传统名: 2-cyclopentyl-N-{[(2S,4S)-1-[3-(dimethyl-1,2-oxazol-4-yl)propanoyl]-4-fluoropyrrolidin-2-yl]methyl}acetamide
• 别名: 2-cyclopentyl-N-({(2S,4S)-1-[3-(3,5-dimethylisoxazol-4-yl)propanoyl]-4-fluoropyrrolidin-2-yl}methyl)acetamide

理论计算性质

JChem

• Acid pKa: 14.984202
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.4797515
• LogD (pH = 7.4): 1.479805
• Log P: 1.4798057
• 摩尔折射率: 100.1723 cm^3
• 极化性: 38.19238 Å^3
• 极化表面积: 75.44 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.66
• LOG S: -3.38
• 极化表面积: 75.44 Å^2
• 可自由旋转的化学键: 7