(2S,4R)-4-amino-1-[(2-butyl-5-chloro-1H-imidazol-4-yl)methyl]-N-methylpyrrolidine-2-carboxamide

• ChemBase编号: 519987
• 分子式: C14H24ClN5O
• 平均质量: 313.82626
• 单一同位素质量: 313.16693809
• SMILES: c1(c([nH]c(n1)CCCC)Cl)CN1[C@H](C(=O)NC)C[C@H](C1)N
• Canonical SMILES: CCCCc1nc(c([nH]1)Cl)CN1C[C@@H](C[C@H]1C(=O)NC)N
• InChI: InChI=1S/C14H24ClN5O/c1-3-4-5-12-18-10(13(15)19-12)8-20-7-9(16)6-11(20)14(21)17-2/h9,11H,3-8,16H2,1-2H3,(H,17,21)(H,18,19)/t9-,11+/m1/s1
• InChIKey: NRMRLONWKDXIAH-KOLCDFICSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-4-amino-1-[(2-butyl-5-chloro-1H-imidazol-4-yl)methyl]-N-methylpyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-4-amino-1-[(2-butyl-5-chloro-1H-imidazol-4-yl)methyl]-N-methylpyrrolidine-2-carboxamide
• 别名: (2S,4R)-4-amino-1-[(2-butyl-5-chloro-1H-imidazol-4-yl)methyl]-N-methylpyrrolidine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 10.364004
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -3.057689
• LogD (pH = 7.4): -1.7739807
• Log P: -0.069303945
• 摩尔折射率: 83.174 cm^3
• 极化性: 32.77716 Å^3
• 极化表面积: 87.04 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: 4
• 质子供体: 3
• Log P: 1.03
• LOG S: -2.37
• 极化表面积: 87.04 Å^2
• 可自由旋转的化学键: 6