N-[(3S,4R)-1-[(2-butyl-5-chloro-1H-imidazol-4-yl)methyl]-4-(5-methylfuran-2-yl)pyrrolidin-3-yl]acetamide

• ChemBase编号: 463513
• 分子式: C19H27ClN4O2
• 平均质量: 378.89628
• 单一同位素质量: 378.1822538
• SMILES: c1(c([nH]c(n1)CCCC)Cl)CN1C[C@@H](c2oc(cc2)C)[C@H](NC(=O)C)C1
• Canonical SMILES: CCCCc1[nH]c(c(n1)CN1C[C@H]([C@@H](C1)NC(=O)C)c1ccc(o1)C)Cl
• InChI: InChI=1S/C19H27ClN4O2/c1-4-5-6-18-22-16(19(20)23-18)11-24-9-14(15(10-24)21-13(3)25)17-8-7-12(2)26-17/h7-8,14-15H,4-6,9-11H2,1-3H3,(H,21,25)(H,22,23)/t14-,15-/m1/s1
• InChIKey: CQKKLRUDLAYMCM-HUUCEWRRSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.31817
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.7996011
• LogD (pH = 7.4): 1.8025992
• Log P: 1.8576095
• 摩尔折射率: 101.9142 cm^3
• 极化性: 39.4766 Å^3
• 极化表面积: 74.16 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.65
• LOG S: -4.23
• 极化表面积: 74.16 Å^2
• 可自由旋转的化学键: 7