4-[(2S)-1-{[1-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}pyrrolidine-2-carbonyl]morpholine

• ChemBase编号: 712915
• 分子式: C19H23FN4O2
• 平均质量: 358.4099232
• 单一同位素质量: 358.18050422
• SMILES: n1(ncc(c1)CN1[C@H](C(=O)N2CCOCC2)CCC1)c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)n1ncc(c1)CN1CCC[C@H]1C(=O)N1CCOCC1
• InChI: InChI=1S/C19H23FN4O2/c20-16-3-5-17(6-4-16)24-14-15(12-21-24)13-23-7-1-2-18(23)19(25)22-8-10-26-11-9-22/h3-6,12,14,18H,1-2,7-11,13H2/t18-/m0/s1
• InChIKey: OYUPHGRGKZQCTD-SFHVURJKSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(2S)-1-{[1-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}pyrrolidine-2-carbonyl]morpholine
• IUPAC传统名: 4-[(2S)-1-{[1-(4-fluorophenyl)pyrazol-4-yl]methyl}pyrrolidine-2-carbonyl]morpholine
• 别名: 4-(1-{[1-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-L-prolyl)morpholine

理论计算性质

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.26
• LOG S: -2.89
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 4

JChem

• 质子供体: 0
• LogD (pH = 5.5): -0.071510896
• LogD (pH = 7.4): 1.4359401
• Log P: 1.6608092
• 摩尔折射率: 97.2398 cm^3
• 极化性: 37.45587 Å^3
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• 质子受体: 4