N-{[(2S,4S)-4-fluoropyrrolidin-2-yl]methyl}-1-phenylcyclohexane-1-carboxamide

• ChemBase编号: 385204
• 分子式: C18H25FN2O
• 平均质量: 304.4023032
• 单一同位素质量: 304.19509165
• SMILES: C(=O)(C1(c2ccccc2)CCCCC1)NC[C@H]1NC[C@H](C1)F
• Canonical SMILES: F[C@@H]1CN[C@@H](C1)CNC(=O)C1(CCCCC1)c1ccccc1
• InChI: InChI=1S/C18H25FN2O/c19-15-11-16(20-12-15)13-21-17(22)18(9-5-2-6-10-18)14-7-3-1-4-8-14/h1,3-4,7-8,15-16,20H,2,5-6,9-13H2,(H,21,22)/t15-,16-/m0/s1
• InChIKey: XSUFOTMECNOIMF-HOTGVXAUSA-N

名称和登记号

名称

• IUPAC标准名: N-{[(2S,4S)-4-fluoropyrrolidin-2-yl]methyl}-1-phenylcyclohexane-1-carboxamide
• IUPAC传统名: N-{[(2S,4S)-4-fluoropyrrolidin-2-yl]methyl}-1-phenylcyclohexane-1-carboxamide
• 别名: N-{[(2S,4S)-4-fluoropyrrolidin-2-yl]methyl}-1-phenylcyclohexanecarboxamide

理论计算性质

JChem

• Acid pKa: 15.373761
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): -0.16224465
• LogD (pH = 7.4): 1.3572627
• Log P: 2.8412635
• 摩尔折射率: 84.7222 cm^3
• 极化性: 33.380707 Å^3
• 极化表面积: 41.13 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: 2
• Log P: 2.51
• LOG S: -3.56
• 极化表面积: 41.13 Å^2
• 可自由旋转的化学键: 4