7-chloro-N-{[(3S,4S)-3-hydroxypiperidin-4-yl]methyl}-9-oxo-9H-fluorene-1-carboxamide

• ChemBase编号: 361180
• 分子式: C20H19ClN2O3
• 平均质量: 370.82946
• 单一同位素质量: 370.10842016
• SMILES: C1(=O)c2c(c3c1cc(cc3)Cl)cccc2C(=O)NC[C@H]1[C@H](O)CNCC1
• Canonical SMILES: O[C@@H]1CNCC[C@H]1CNC(=O)c1cccc2c1C(=O)c1c2ccc(c1)Cl
• InChI: InChI=1S/C20H19ClN2O3/c21-12-4-5-13-14-2-1-3-15(18(14)19(25)16(13)8-12)20(26)23-9-11-6-7-22-10-17(11)24/h1-5,8,11,17,22,24H,6-7,9-10H2,(H,23,26)/t11-,17+/m0/s1
• InChIKey: ZVLWZXFDUMGAGI-APPDUMDISA-N

名称和登记号

名称

• IUPAC标准名: 7-chloro-N-{[(3S,4S)-3-hydroxypiperidin-4-yl]methyl}-9-oxo-9H-fluorene-1-carboxamide
• IUPAC传统名: 7-chloro-N-{[(3S,4S)-3-hydroxypiperidin-4-yl]methyl}-9-oxofluorene-1-carboxamide
• 别名: 7-chloro-N-{[(3S*,4S*)-3-hydroxypiperidin-4-yl]methyl}-9-oxo-9H-fluorene-1-carboxamide

理论计算性质

JChem

• Acid pKa: 14.092409
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -1.2855086
• LogD (pH = 7.4): -0.05450274
• Log P: 1.8559515
• 摩尔折射率: 100.7287 cm^3
• 极化性: 39.76694 Å^3
• 极化表面积: 78.43 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 2.49
• LOG S: -5.14
• 极化表面积: 78.43 Å^2
• 可自由旋转的化学键: 3