(2R,4R)-N-(9H-fluoren-9-yl)-4-hydroxypyrrolidine-2-carboxamide

• ChemBase编号: 660378
• 分子式: C18H18N2O2
• 平均质量: 294.34772
• 单一同位素质量: 294.13682783
• SMILES: C1(NC(=O)[C@@H]2NC[C@@H](C2)O)c2c(c3c1cccc3)cccc2
• Canonical SMILES: O[C@H]1CN[C@H](C1)C(=O)NC1c2ccccc2c2c1cccc2
• InChI: InChI=1S/C18H18N2O2/c21-11-9-16(19-10-11)18(22)20-17-14-7-3-1-5-12(14)13-6-2-4-8-15(13)17/h1-8,11,16-17,19,21H,9-10H2,(H,20,22)/t11-,16-/m1/s1
• InChIKey: UZWZZXYTYGCREY-BDJLRTHQSA-N

名称和登记号

名称

• IUPAC标准名: (2R,4R)-N-(9H-fluoren-9-yl)-4-hydroxypyrrolidine-2-carboxamide
• IUPAC传统名: (2R,4R)-N-(9H-fluoren-9-yl)-4-hydroxypyrrolidine-2-carboxamide
• 别名: (4R)-N-9H-fluoren-9-yl-4-hydroxy-D-prolinamide

理论计算性质

JChem

• Acid pKa: 13.092004
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): -1.7340412
• LogD (pH = 7.4): -0.3557019
• Log P: 1.3545873
• 摩尔折射率: 84.0747 cm^3
• 极化性: 34.23553 Å^3
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 2.42
• LOG S: -4.52
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 2