2-[(3R,4S)-3-[(6-cyanopyridin-2-yl)amino]-4-cyclopropylpyrrolidin-1-yl]-N,N-dimethylacetamide

• ChemBase编号: 497635
• 分子式: C17H23N5O
• 平均质量: 313.39742
• 单一同位素质量: 313.19026038
• SMILES: N1(C[C@@H]([C@@H](Nc2nc(C#N)ccc2)C1)C1CC1)CC(=O)N(C)C
• Canonical SMILES: CN(C(=O)CN1C[C@@H]([C@H](C1)C1CC1)Nc1cccc(n1)C#N)C
• InChI: InChI=1S/C17H23N5O/c1-21(2)17(23)11-22-9-14(12-6-7-12)15(10-22)20-16-5-3-4-13(8-18)19-16/h3-5,12,14-15H,6-7,9-11H2,1-2H3,(H,19,20)/t14-,15+/m1/s1
• InChIKey: ONCAYEWZRMTGRJ-CABCVRRESA-N

名称和登记号

名称

• IUPAC标准名: 2-[(3R,4S)-3-[(6-cyanopyridin-2-yl)amino]-4-cyclopropylpyrrolidin-1-yl]-N,N-dimethylacetamide
• IUPAC传统名: 2-[(3R,4S)-3-[(6-cyanopyridin-2-yl)amino]-4-cyclopropylpyrrolidin-1-yl]-N,N-dimethylacetamide
• 别名: 2-{(3R*,4S*)-3-[(6-cyano-2-pyridinyl)amino]-4-cyclopropyl-1-pyrrolidinyl}-N,N-dimethylacetamide

理论计算性质

JChem

• Acid pKa: 19.359213
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.4469076
• LogD (pH = 7.4): 0.2982965
• Log P: 0.8971802
• 摩尔折射率: 89.8077 cm^3
• 极化性: 33.945446 Å^3
• 极化表面积: 72.26 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: 4
• 质子供体: 1
• Log P: 1.59
• LOG S: -3.11
• 极化表面积: 72.26 Å^2
• 可自由旋转的化学键: 5