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

• ChemBase编号: 701062
• 分子式: C17H27ClN4O2
• 平均质量: 354.87488
• 单一同位素质量: 354.1822538
• SMILES: c1(c([nH]c(n1)CCCC)Cl)CN1C[C@@H]([C@@H](NC(=O)CO)C1)C1CC1
• Canonical SMILES: CCCCc1[nH]c(c(n1)CN1C[C@@H]([C@H](C1)NC(=O)CO)C1CC1)Cl
• InChI: InChI=1S/C17H27ClN4O2/c1-2-3-4-15-19-14(17(18)21-15)9-22-7-12(11-5-6-11)13(8-22)20-16(24)10-23/h11-13,23H,2-10H2,1H3,(H,19,21)(H,20,24)/t12-,13+/m1/s1
• InChIKey: WBNSFNRBDLHWEK-OLZOCXBDSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4S)-1-[(2-butyl-5-chloro-1H-imidazol-4-yl)methyl]-4-cyclopropylpyrrolidin-3-yl]-2-hydroxyacetamide
• IUPAC传统名: N-[(3R,4S)-1-[(2-butyl-5-chloro-1H-imidazol-4-yl)methyl]-4-cyclopropylpyrrolidin-3-yl]-2-hydroxyacetamide
• 别名: N-{(3R*,4S*)-1-[(2-butyl-5-chloro-1H-imidazol-4-yl)methyl]-4-cyclopropyl-3-pyrrolidinyl}-2-hydroxyacetamide

理论计算性质

JChem

• Acid pKa: 10.317599
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.31133956
• LogD (pH = 7.4): 0.74571896
• Log P: 0.8094397
• 摩尔折射率: 93.535 cm^3
• 极化性: 36.682182 Å^3
• 极化表面积: 81.25 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 1.55
• LOG S: -3.11
• 极化表面积: 81.25 Å^2
• 可自由旋转的化学键: 8