(3S,4S)-1-[5-(2-fluorophenoxymethyl)-1H-pyrazole-3-carbonyl]-4-(pyrrolidin-1-yl)pyrrolidin-3-ol

• ChemBase编号: 865345
• 分子式: C19H23FN4O3
• 平均质量: 374.4093232
• 单一同位素质量: 374.17541884
• SMILES: N1(C(=O)c2n[nH]c(c2)COc2c(F)cccc2)C[C@@H]([C@H](C1)O)N1CCCC1
• Canonical SMILES: O[C@H]1CN(C[C@@H]1N1CCCC1)C(=O)c1n[nH]c(c1)COc1ccccc1F
• InChI: InChI=1S/C19H23FN4O3/c20-14-5-1-2-6-18(14)27-12-13-9-15(22-21-13)19(26)24-10-16(17(25)11-24)23-7-3-4-8-23/h1-2,5-6,9,16-17,25H,3-4,7-8,10-12H2,(H,21,22)/t16-,17-/m0/s1
• InChIKey: AXDJRWMJBJRFKB-IRXDYDNUSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-1-[5-(2-fluorophenoxymethyl)-1H-pyrazole-3-carbonyl]-4-(pyrrolidin-1-yl)pyrrolidin-3-ol
• IUPAC传统名: (3S,4S)-1-[5-(2-fluorophenoxymethyl)-1H-pyrazole-3-carbonyl]-4-(pyrrolidin-1-yl)pyrrolidin-3-ol
• 别名: (3'S*,4'S*)-1'-({5-[(2-fluorophenoxy)methyl]-1H-pyrazol-3-yl}carbonyl)-1,3'-bipyrrolidin-4'-ol

理论计算性质

JChem

• Acid pKa: 10.083968
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.2702651
• LogD (pH = 7.4): 0.49989054
• Log P: 1.1886225
• 摩尔折射率: 98.6387 cm^3
• 极化性: 37.243744 Å^3
• 极化表面积: 81.69 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.71
• LOG S: -2.63
• 极化表面积: 81.69 Å^2
• 可自由旋转的化学键: 5