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

• ChemBase编号: 404980
• 分子式: C17H29ClN4O
• 平均质量: 340.89136
• 单一同位素质量: 340.20298925
• SMILES: c1(c([nH]c(n1)CCCC)Cl)CN1C[C@H]([C@H](NC(=O)C)C1)C(C)C
• Canonical SMILES: CCCCc1[nH]c(c(n1)CN1C[C@H]([C@@H](C1)NC(=O)C)C(C)C)Cl
• InChI: InChI=1S/C17H29ClN4O/c1-5-6-7-16-20-15(17(18)21-16)10-22-8-13(11(2)3)14(9-22)19-12(4)23/h11,13-14H,5-10H2,1-4H3,(H,19,23)(H,20,21)/t13-,14+/m0/s1
• InChIKey: HGQCQJHZXSOOAT-UONOGXRCSA-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-(propan-2-yl)pyrrolidin-3-yl]acetamide
• IUPAC传统名: N-[(3S,4R)-1-[(2-butyl-5-chloro-1H-imidazol-4-yl)methyl]-4-isopropylpyrrolidin-3-yl]acetamide
• 别名: N-{(3S*,4R*)-1-[(2-butyl-5-chloro-1H-imidazol-4-yl)methyl]-4-isopropyl-3-pyrrolidinyl}acetamide

理论计算性质

JChem

• Acid pKa: 10.318247
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.79414594
• LogD (pH = 7.4): 1.9959029
• Log P: 2.0904136
• 摩尔折射率: 93.635 cm^3
• 极化性: 36.7579 Å^3
• 极化表面积: 61.02 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: 3
• 质子供体: 2
• Log P: 2.39
• LOG S: -3.73
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 7