2-oxo-N-[(1R,3S)-3-[(2,2,2-trifluoroethyl)carbamoyl]cyclopentyl]-1H,2H,5H,6H,7H-cyclopenta[b]pyridine-3-carboxamide

• ChemBase编号: 600958
• 分子式: C17H20F3N3O3
• 平均质量: 371.3542096
• 单一同位素质量: 371.14567618
• SMILES: c1(c(=O)[nH]c2c(c1)CCC2)C(=O)N[C@H]1C[C@@H](C(=O)NCC(F)(F)F)CC1
• Canonical SMILES: O=C([C@H]1CC[C@H](C1)NC(=O)c1cc2CCCc2[nH]c1=O)NCC(F)(F)F
• InChI: InChI=1S/C17H20F3N3O3/c18-17(19,20)8-21-14(24)10-4-5-11(6-10)22-15(25)12-7-9-2-1-3-13(9)23-16(12)26/h7,10-11H,1-6,8H2,(H,21,24)(H,22,25)(H,23,26)/t10-,11+/m0/s1
• InChIKey: CJKYCNRQIFTIAN-WDEREUQCSA-N

名称和登记号

名称

• IUPAC标准名: 2-oxo-N-[(1R,3S)-3-[(2,2,2-trifluoroethyl)carbamoyl]cyclopentyl]-1H,2H,5H,6H,7H-cyclopenta[b]pyridine-3-carboxamide
• IUPAC传统名: 2-oxo-N-[(1R,3S)-3-[(2,2,2-trifluoroethyl)carbamoyl]cyclopentyl]-1H,5H,6H,7H-cyclopenta[b]pyridine-3-carboxamide
• 别名: 2-oxo-N-((1R*,3S*)-3-{[(2,2,2-trifluoroethyl)amino]carbonyl}cyclopentyl)-2,5,6,7-tetrahydro-1H-cyclopenta[b]pyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 9.752752
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 0.474323
• LogD (pH = 7.4): 0.47264075
• Log P: 0.474345
• 摩尔折射率: 88.4835 cm^3
• 极化性: 32.456318 Å^3
• 极化表面积: 87.3 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: 3
• 质子供体: 3
• Log P: 0.01
• LOG S: -3.23
• 极化表面积: 91.06 Å^2
• 可自由旋转的化学键: 4