N-{[(2S,4S)-4-fluoropyrrolidin-2-yl]methyl}-9H-fluorene-9-carboxamide

• ChemBase编号: 746204
• 分子式: C19H19FN2O
• 平均质量: 310.3653632
• 单一同位素质量: 310.14814146
• SMILES: c12C(c3c(c1cccc2)cccc3)C(=O)NC[C@H]1NC[C@H](C1)F
• Canonical SMILES: F[C@@H]1CN[C@@H](C1)CNC(=O)C1c2ccccc2c2c1cccc2
• InChI: InChI=1S/C19H19FN2O/c20-12-9-13(21-10-12)11-22-19(23)18-16-7-3-1-5-14(16)15-6-2-4-8-17(15)18/h1-8,12-13,18,21H,9-11H2,(H,22,23)/t12-,13-/m0/s1
• InChIKey: WIZFCFUJVOUJEQ-STQMWFEESA-N

名称和登记号

名称

• IUPAC标准名: N-{[(2S,4S)-4-fluoropyrrolidin-2-yl]methyl}-9H-fluorene-9-carboxamide
• IUPAC传统名: N-{[(2S,4S)-4-fluoropyrrolidin-2-yl]methyl}-9H-fluorene-9-carboxamide
• 别名: N-{[(2S,4S)-4-fluoropyrrolidin-2-yl]methyl}-9H-fluorene-9-carboxamide

理论计算性质

JChem

• 极化表面积: 41.13 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 14.706112
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): -0.78045493
• LogD (pH = 7.4): 0.73905265
• Log P: 2.2230527
• 摩尔折射率: 87.3936 cm^3
• 极化性: 35.11845 Å^3

Provided by Chembridge

• 极化表面积: 41.13 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 2
• 质子供体: 2
• Log P: 2.1
• LOG S: -4.37