(3S,4S)-1-(4-chloro-3-fluorobenzoyl)-4-{methyl[(4-methyl-1H-imidazol-2-yl)methyl]amino}pyrrolidin-3-ol

• ChemBase编号: 591926
• 分子式: C17H20ClFN4O2
• 平均质量: 366.8177032
• 单一同位素质量: 366.1258818
• SMILES: N1(C(=O)c2cc(c(cc2)Cl)F)C[C@@H]([C@H](C1)O)N(Cc1nc(c[nH]1)C)C
• Canonical SMILES: CN([C@H]1CN(C[C@@H]1O)C(=O)c1ccc(c(c1)F)Cl)Cc1[nH]cc(n1)C
• InChI: InChI=1S/C17H20ClFN4O2/c1-10-6-20-16(21-10)9-22(2)14-7-23(8-15(14)24)17(25)11-3-4-12(18)13(19)5-11/h3-6,14-15,24H,7-9H2,1-2H3,(H,20,21)/t14-,15-/m0/s1
• InChIKey: GBMVPJMWZVBIRC-GJZGRUSLSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-1-(4-chloro-3-fluorobenzoyl)-4-{methyl[(4-methyl-1H-imidazol-2-yl)methyl]amino}pyrrolidin-3-ol
• IUPAC传统名: (3S,4S)-1-(4-chloro-3-fluorobenzoyl)-4-{methyl[(4-methyl-1H-imidazol-2-yl)methyl]amino}pyrrolidin-3-ol
• 别名: (3S*,4S*)-1-(4-chloro-3-fluorobenzoyl)-4-{methyl[(4-methyl-1H-imidazol-2-yl)methyl]amino}-3-pyrrolidinol

理论计算性质

JChem

• Acid pKa: 13.779883
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.14909114
• LogD (pH = 7.4): 1.0593103
• Log P: 1.1050763
• 摩尔折射率: 93.1197 cm^3
• 极化性: 35.459908 Å^3
• 极化表面积: 72.46 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.47
• LOG S: -2.28
• 极化表面积: 72.46 Å^2
• 可自由旋转的化学键: 4