N-[(3S,4R)-4-(5-methylfuran-2-yl)-1-[4-(1H-1,2,4-triazol-1-yl)butanoyl]pyrrolidin-3-yl]acetamide

• ChemBase编号: 691185
• 分子式: C17H23N5O3
• 平均质量: 345.39622
• 单一同位素质量: 345.18008962
• SMILES: [C@H]1(c2oc(cc2)C)[C@@H](CN(C1)C(=O)CCCn1ncnc1)NC(=O)C
• Canonical SMILES: CC(=O)N[C@@H]1CN(C[C@H]1c1ccc(o1)C)C(=O)CCCn1ncnc1
• InChI: InChI=1S/C17H23N5O3/c1-12-5-6-16(25-12)14-8-21(9-15(14)20-13(2)23)17(24)4-3-7-22-11-18-10-19-22/h5-6,10-11,14-15H,3-4,7-9H2,1-2H3,(H,20,23)/t14-,15-/m1/s1
• InChIKey: AFNAJIFFWHFPOQ-HUUCEWRRSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S,4R)-4-(5-methylfuran-2-yl)-1-[4-(1H-1,2,4-triazol-1-yl)butanoyl]pyrrolidin-3-yl]acetamide
• IUPAC传统名: N-[(3S,4R)-4-(5-methylfuran-2-yl)-1-[4-(1,2,4-triazol-1-yl)butanoyl]pyrrolidin-3-yl]acetamide
• 别名: N-{(3S*,4R*)-4-(5-methyl-2-furyl)-1-[4-(1H-1,2,4-triazol-1-yl)butanoyl]pyrrolidin-3-yl}acetamide

理论计算性质

JChem

• Acid pKa: 14.899537
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.6934204
• LogD (pH = 7.4): -0.69317824
• Log P: -0.69317514
• 摩尔折射率: 103.0955 cm^3
• 极化性: 34.656796 Å^3
• 极化表面积: 93.26 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: 5
• 质子供体: 1
• Log P: -0.12
• LOG S: -2.93
• 极化表面积: 93.26 Å^2
• 可自由旋转的化学键: 6