N-cyclohexyl-3-[(3R)-3-fluoropyrrolidin-1-yl]propanamide

• ChemBase编号: 741912
• 分子式: C13H23FN2O
• 平均质量: 242.3329232
• 单一同位素质量: 242.17944159
• SMILES: N1(CCC(=O)NC2CCCCC2)C[C@@H](CC1)F
• Canonical SMILES: F[C@@H]1CCN(C1)CCC(=O)NC1CCCCC1
• InChI: InChI=1S/C13H23FN2O/c14-11-6-8-16(10-11)9-7-13(17)15-12-4-2-1-3-5-12/h11-12H,1-10H2,(H,15,17)/t11-/m1/s1
• InChIKey: SQAFWZCANLYDGJ-LLVKDONJSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclohexyl-3-[(3R)-3-fluoropyrrolidin-1-yl]propanamide
• IUPAC传统名: N-cyclohexyl-3-[(3R)-3-fluoropyrrolidin-1-yl]propanamide
• 别名: N-cyclohexyl-3-[(3R)-3-fluoropyrrolidin-1-yl]propanamide

理论计算性质

JChem

• Acid pKa: 15.524385
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -0.9930097
• LogD (pH = 7.4): 0.7345147
• Log P: 1.2703611
• 摩尔折射率: 65.672 cm^3
• 极化性: 25.652893 Å^3
• 极化表面积: 32.34 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: 2
• 质子供体: 1
• Log P: 2.07
• LOG S: -2.74
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 4