N-[(3R,4S)-1-(5-cyanopyridin-2-yl)-4-cyclopropylpyrrolidin-3-yl]-2-(propan-2-yloxy)acetamide

• ChemBase编号: 716382
• 分子式: C18H24N4O2
• 平均质量: 328.40876
• 单一同位素质量: 328.18992603
• SMILES: N1(C[C@@H]([C@H](C1)NC(=O)COC(C)C)C1CC1)c1ncc(C#N)cc1
• Canonical SMILES: N#Cc1ccc(nc1)N1C[C@@H]([C@H](C1)C1CC1)NC(=O)COC(C)C
• InChI: InChI=1S/C18H24N4O2/c1-12(2)24-11-18(23)21-16-10-22(9-15(16)14-4-5-14)17-6-3-13(7-19)8-20-17/h3,6,8,12,14-16H,4-5,9-11H2,1-2H3,(H,21,23)/t15-,16+/m1/s1
• InChIKey: FKHUMCZRNVEXCK-CVEARBPZSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4S)-1-(5-cyanopyridin-2-yl)-4-cyclopropylpyrrolidin-3-yl]-2-(propan-2-yloxy)acetamide
• IUPAC传统名: N-[(3R,4S)-1-(5-cyanopyridin-2-yl)-4-cyclopropylpyrrolidin-3-yl]-2-isopropoxyacetamide
• 别名: N-[(3R*,4S*)-1-(5-cyano-2-pyridinyl)-4-cyclopropyl-3-pyrrolidinyl]-2-isopropoxyacetamide

理论计算性质

JChem

• Acid pKa: 13.071423
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.6302361
• LogD (pH = 7.4): 1.630676
• Log P: 1.6306825
• 摩尔折射率: 91.7096 cm^3
• 极化性: 34.9556 Å^3
• 极化表面积: 78.25 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: 4
• 质子供体: 1
• Log P: 2.3
• LOG S: -3.82
• 极化表面积: 78.25 Å^2
• 可自由旋转的化学键: 6