(3S,4S)-1-[(2-butyl-5-chloro-1H-imidazol-4-yl)methyl]-4-cyclopropylpyrrolidine-3-carboxylic acid

• ChemBase编号: 602451
• 分子式: C16H24ClN3O2
• 平均质量: 325.83366
• 单一同位素质量: 325.1557047
• SMILES: c1(c([nH]c(n1)CCCC)Cl)CN1C[C@H]([C@H](C2CC2)C1)C(=O)O
• Canonical SMILES: CCCCc1[nH]c(c(n1)CN1C[C@H]([C@@H](C1)C1CC1)C(=O)O)Cl
• InChI: InChI=1S/C16H24ClN3O2/c1-2-3-4-14-18-13(15(17)19-14)9-20-7-11(10-5-6-10)12(8-20)16(21)22/h10-12H,2-9H2,1H3,(H,18,19)(H,21,22)/t11-,12+/m0/s1
• InChIKey: VHAKHFUSXDZKAA-NWDGAFQWSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-1-[(2-butyl-5-chloro-1H-imidazol-4-yl)methyl]-4-cyclopropylpyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4S)-1-[(2-butyl-5-chloro-1H-imidazol-4-yl)methyl]-4-cyclopropylpyrrolidine-3-carboxylic acid
• 别名: (3S*,4S*)-1-[(2-butyl-5-chloro-1H-imidazol-4-yl)methyl]-4-cyclopropyl-3-pyrrolidinecarboxylic acid

理论计算性质

JChem

• Acid pKa: 2.9216685
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.38134244
• LogD (pH = 7.4): -0.47815996
• Log P: -0.38192376
• 摩尔折射率: 85.5547 cm^3
• 极化性: 33.521355 Å^3
• 极化表面积: 69.22 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: 2.64
• LOG S: -5.9
• 极化表面积: 69.22 Å^2
• 可自由旋转的化学键: 7