(2S,4S)-4-amino-N-{[2-(2-fluorophenoxy)pyridin-3-yl]methyl}-1-methylpyrrolidine-2-carboxamide

• ChemBase编号: 836868
• 分子式: C18H21FN4O2
• 平均质量: 344.3833432
• 单一同位素质量: 344.16485415
• SMILES: N1([C@H](C(=O)NCc2c(Oc3c(F)cccc3)nccc2)C[C@@H](C1)N)C
• Canonical SMILES: N[C@@H]1CN([C@@H](C1)C(=O)NCc1cccnc1Oc1ccccc1F)C
• InChI: InChI=1S/C18H21FN4O2/c1-23-11-13(20)9-15(23)17(24)22-10-12-5-4-8-21-18(12)25-16-7-3-2-6-14(16)19/h2-8,13,15H,9-11,20H2,1H3,(H,22,24)/t13-,15-/m0/s1
• InChIKey: SJAQOGJFEVLGLJ-ZFWWWQNUSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-4-amino-N-{[2-(2-fluorophenoxy)pyridin-3-yl]methyl}-1-methylpyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-4-amino-N-{[2-(2-fluorophenoxy)pyridin-3-yl]methyl}-1-methylpyrrolidine-2-carboxamide
• 别名: (4S)-4-amino-N-{[2-(2-fluorophenoxy)pyridin-3-yl]methyl}-1-methyl-L-prolinamide

理论计算性质

JChem

• Acid pKa: 14.154771
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.9175675
• LogD (pH = 7.4): -0.7500262
• Log P: 1.192308
• 摩尔折射率: 92.2797 cm^3
• 极化性: 35.850117 Å^3
• 极化表面积: 80.48 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.17
• LOG S: -3.17
• 极化表面积: 80.48 Å^2
• 可自由旋转的化学键: 5