N-{[(2S,4S)-4-fluoro-1-(1H-indazole-3-carbonyl)pyrrolidin-2-yl]methyl}piperidine-1-carboxamide

• ChemBase编号: 491455
• 分子式: C19H24FN5O2
• 平均质量: 373.4245632
• 单一同位素质量: 373.19140325
• SMILES: c1(C(=O)N2[C@@H](C[C@@H](C2)F)CNC(=O)N2CCCCC2)n[nH]c2c1cccc2
• Canonical SMILES: F[C@H]1C[C@H](N(C1)C(=O)c1n[nH]c2c1cccc2)CNC(=O)N1CCCCC1
• InChI: InChI=1S/C19H24FN5O2/c20-13-10-14(11-21-19(27)24-8-4-1-5-9-24)25(12-13)18(26)17-15-6-2-3-7-16(15)22-23-17/h2-3,6-7,13-14H,1,4-5,8-12H2,(H,21,27)(H,22,23)/t13-,14-/m0/s1
• InChIKey: GKCYYHFYEWLPEM-KBPBESRZSA-N

名称和登记号

名称

• IUPAC标准名: N-{[(2S,4S)-4-fluoro-1-(1H-indazole-3-carbonyl)pyrrolidin-2-yl]methyl}piperidine-1-carboxamide
• IUPAC传统名: N-{[(2S,4S)-4-fluoro-1-(1H-indazole-3-carbonyl)pyrrolidin-2-yl]methyl}piperidine-1-carboxamide
• 别名: N-{[(2S,4S)-4-fluoro-1-(1H-indazol-3-ylcarbonyl)pyrrolidin-2-yl]methyl}piperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 10.189985
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.1751356
• LogD (pH = 7.4): 1.174458
• Log P: 1.1751447
• 摩尔折射率: 99.4156 cm^3
• 极化性: 38.34769 Å^3
• 极化表面积: 81.33 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: 3
• 质子供体: 2
• Log P: 0.59
• LOG S: -2.43
• 极化表面积: 81.33 Å^2
• 可自由旋转的化学键: 3