N-[(3R,4S)-1-[3-cyano-6-(propan-2-yl)pyridin-2-yl]-4-(propan-2-yl)pyrrolidin-3-yl]-3-hydroxypropanamide

• ChemBase编号: 759534
• 分子式: C19H28N4O2
• 平均质量: 344.45122
• 单一同位素质量: 344.22122616
• SMILES: N1(c2nc(ccc2C#N)C(C)C)C[C@@H]([C@H](C1)NC(=O)CCO)C(C)C
• Canonical SMILES: OCCC(=O)N[C@H]1CN(C[C@@H]1C(C)C)c1nc(ccc1C#N)C(C)C
• InChI: InChI=1S/C19H28N4O2/c1-12(2)15-10-23(11-17(15)21-18(25)7-8-24)19-14(9-20)5-6-16(22-19)13(3)4/h5-6,12-13,15,17,24H,7-8,10-11H2,1-4H3,(H,21,25)/t15-,17+/m1/s1
• InChIKey: PUNKJRLWLDPVEV-WBVHZDCISA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4S)-1-[3-cyano-6-(propan-2-yl)pyridin-2-yl]-4-(propan-2-yl)pyrrolidin-3-yl]-3-hydroxypropanamide
• IUPAC传统名: N-[(3R,4S)-1-(3-cyano-6-isopropylpyridin-2-yl)-4-isopropylpyrrolidin-3-yl]-3-hydroxypropanamide
• 别名: N-[(3R*,4S*)-1-(3-cyano-6-isopropyl-2-pyridinyl)-4-isopropyl-3-pyrrolidinyl]-3-hydroxypropanamide

理论计算性质

JChem

• Acid pKa: 14.568624
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.2876804
• LogD (pH = 7.4): 2.289777
• Log P: 2.289804
• 摩尔折射率: 98.0855 cm^3
• 极化性: 37.370567 Å^3
• 极化表面积: 89.25 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: 2
• Log P: 2.25
• LOG S: -3.9
• 极化表面积: 89.25 Å^2
• 可自由旋转的化学键: 6