2-cyclopentyl-N-{[(2S,4S)-1-{3,6-dimethyl-[1,2]oxazolo[5,4-b]pyridine-4-carbonyl}-4-fluoropyrrolidin-2-yl]methyl}acetamide

• ChemBase编号: 461005
• 分子式: C21H27FN4O3
• 平均质量: 402.4624832
• 单一同位素质量: 402.20671896
• SMILES: N1(C(=O)c2c3c(onc3C)nc(c2)C)[C@@H](C[C@@H](C1)F)CNC(=O)CC1CCCC1
• Canonical SMILES: F[C@H]1C[C@H](N(C1)C(=O)c1cc(C)nc2c1c(C)no2)CNC(=O)CC1CCCC1
• InChI: InChI=1S/C21H27FN4O3/c1-12-7-17(19-13(2)25-29-20(19)24-12)21(28)26-11-15(22)9-16(26)10-23-18(27)8-14-5-3-4-6-14/h7,14-16H,3-6,8-11H2,1-2H3,(H,23,27)/t15-,16-/m0/s1
• InChIKey: VKWRIISOIXMJKU-HOTGVXAUSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclopentyl-N-{[(2S,4S)-1-{3,6-dimethyl-[1,2]oxazolo[5,4-b]pyridine-4-carbonyl}-4-fluoropyrrolidin-2-yl]methyl}acetamide
• IUPAC传统名: 2-cyclopentyl-N-{[(2S,4S)-1-{3,6-dimethyl-[1,2]oxazolo[5,4-b]pyridine-4-carbonyl}-4-fluoropyrrolidin-2-yl]methyl}acetamide
• 别名: 2-cyclopentyl-N-({(2S,4S)-1-[(3,6-dimethylisoxazolo[5,4-b]pyridin-4-yl)carbonyl]-4-fluoropyrrolidin-2-yl}methyl)acetamide

理论计算性质

JChem

• Acid pKa: 14.960345
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1555461
• LogD (pH = 7.4): 1.155548
• Log P: 1.155548
• 摩尔折射率: 105.0851 cm^3
• 极化性: 40.259697 Å^3
• 极化表面积: 88.33 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: 5
• 质子供体: 1
• Log P: 0.56
• LOG S: -2.61
• 极化表面积: 88.33 Å^2
• 可自由旋转的化学键: 5