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

• ChemBase编号: 822139
• 分子式: C19H22F2N4O2
• 平均质量: 376.4003864
• 单一同位素质量: 376.1710824
• SMILES: N1([C@H](C(=O)NCc2c(Oc3c(c(c(cc3)C)F)F)nccc2)C[C@@H](C1)N)C
• Canonical SMILES: CN1C[C@H](C[C@H]1C(=O)NCc1cccnc1Oc1ccc(c(c1F)F)C)N
• InChI: InChI=1S/C19H22F2N4O2/c1-11-5-6-15(17(21)16(11)20)27-19-12(4-3-7-23-19)9-24-18(26)14-8-13(22)10-25(14)2/h3-7,13-14H,8-10,22H2,1-2H3,(H,24,26)/t13-,14-/m0/s1
• InChIKey: GMOYQBJFYQFBNQ-KBPBESRZSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.614954
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.2614242
• LogD (pH = 7.4): -0.09389844
• Log P: 1.8484312
• 摩尔折射率: 97.5373 cm^3
• 极化性: 37.324154 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: 0.73
• LOG S: -2.57
• 极化表面积: 80.48 Å^2
• 可自由旋转的化学键: 5