(3S,4S)-1-{[2-(3,5-dimethyl-1H-pyrazol-1-yl)-5-fluorophenyl]methyl}-4-(morpholin-4-yl)pyrrolidin-3-ol

• ChemBase编号: 752198
• 分子式: C20H27FN4O2
• 平均质量: 374.4523832
• 单一同位素质量: 374.21180434
• SMILES: n1(nc(cc1C)C)c1c(CN2C[C@@H]([C@H](C2)O)N2CCOCC2)cc(cc1)F
• Canonical SMILES: Fc1ccc(c(c1)CN1C[C@@H]([C@H](C1)O)N1CCOCC1)n1nc(cc1C)C
• InChI: InChI=1S/C20H27FN4O2/c1-14-9-15(2)25(22-14)18-4-3-17(21)10-16(18)11-23-12-19(20(26)13-23)24-5-7-27-8-6-24/h3-4,9-10,19-20,26H,5-8,11-13H2,1-2H3/t19-,20-/m0/s1
• InChIKey: YOUJXPCFCFWORG-PMACEKPBSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-1-{[2-(3,5-dimethyl-1H-pyrazol-1-yl)-5-fluorophenyl]methyl}-4-(morpholin-4-yl)pyrrolidin-3-ol
• IUPAC传统名: (3S,4S)-1-{[2-(3,5-dimethylpyrazol-1-yl)-5-fluorophenyl]methyl}-4-(morpholin-4-yl)pyrrolidin-3-ol
• 别名: (3S*,4S*)-1-[2-(3,5-dimethyl-1H-pyrazol-1-yl)-5-fluorobenzyl]-4-(4-morpholinyl)-3-pyrrolidinol

理论计算性质

JChem

• Acid pKa: 14.184685
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.0315542
• LogD (pH = 7.4): 0.7463224
• Log P: 1.5321457
• 摩尔折射率: 103.6773 cm^3
• 极化性: 40.06566 Å^3
• 极化表面积: 53.76 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: 6
• 质子供体: 1
• Log P: 2.56
• LOG S: -1.83
• 极化表面积: 53.76 Å^2
• 可自由旋转的化学键: 4