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

• ChemBase编号: 476666
• 分子式: C18H20N4O2
• 平均质量: 324.377
• 单一同位素质量: 324.1586259
• SMILES: N1(c2c(C#N)ccc(n2)C)C[C@@H](c2oc(cc2)C)[C@@H](C1)NC(=O)C
• Canonical SMILES: N#Cc1ccc(nc1N1C[C@H]([C@@H](C1)NC(=O)C)c1ccc(o1)C)C
• InChI: InChI=1S/C18H20N4O2/c1-11-4-6-14(8-19)18(20-11)22-9-15(16(10-22)21-13(3)23)17-7-5-12(2)24-17/h4-7,15-16H,9-10H2,1-3H3,(H,21,23)/t15-,16-/m1/s1
• InChIKey: RBIKDVLYYNHILZ-HZPDHXFCSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.129369
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3890833
• LogD (pH = 7.4): 1.3936543
• Log P: 1.393713
• 摩尔折射率: 90.7617 cm^3
• 极化性: 33.9359 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: 2.73
• LOG S: -4.16
• 极化表面积: 82.16 Å^2
• 可自由旋转的化学键: 3