N-[(3S,4R)-1-(3-cyano-4,6-dimethylpyridin-2-yl)-4-(5-methylfuran-2-yl)pyrrolidin-3-yl]acetamide

• ChemBase编号: 433746
• 分子式: C19H22N4O2
• 平均质量: 338.40358
• 单一同位素质量: 338.17427596
• SMILES: N1(c2c(c(cc(n2)C)C)C#N)C[C@@H](c2oc(cc2)C)[C@@H](C1)NC(=O)C
• Canonical SMILES: N#Cc1c(C)cc(nc1N1C[C@H]([C@@H](C1)NC(=O)C)c1ccc(o1)C)C
• InChI: InChI=1S/C19H22N4O2/c1-11-7-12(2)21-19(15(11)8-20)23-9-16(17(10-23)22-14(4)24)18-6-5-13(3)25-18/h5-7,16-17H,9-10H2,1-4H3,(H,22,24)/t16-,17-/m1/s1
• InChIKey: SMUUPUROMGVCIS-IAGOWNOFSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S,4R)-1-(3-cyano-4,6-dimethylpyridin-2-yl)-4-(5-methylfuran-2-yl)pyrrolidin-3-yl]acetamide
• IUPAC传统名: N-[(3S,4R)-1-(3-cyano-4,6-dimethylpyridin-2-yl)-4-(5-methylfuran-2-yl)pyrrolidin-3-yl]acetamide
• 别名: N-[(3S*,4R*)-1-(3-cyano-4,6-dimethylpyridin-2-yl)-4-(5-methyl-2-furyl)pyrrolidin-3-yl]acetamide

理论计算性质

JChem

• Acid pKa: 14.223503
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.8632634
• LogD (pH = 7.4): 1.9065529
• Log P: 1.9071344
• 摩尔折射率: 95.8029 cm^3
• 极化性: 35.69681 Å^3
• 极化表面积: 82.16 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.19
• LOG S: -4.66
• 极化表面积: 82.16 Å^2
• 可自由旋转的化学键: 3