(2R)-2-amino-3-hydroxy-N-({2-[3-(trifluoromethyl)phenoxy]pyridin-3-yl}methyl)propanamide

• ChemBase编号: 654880
• 分子式: C16H16F3N3O3
• 平均质量: 355.3117496
• 单一同位素质量: 355.11437605
• SMILES: C(c1cc(Oc2c(CNC(=O)[C@H](N)CO)cccn2)ccc1)(F)(F)F
• Canonical SMILES: OC[C@H](C(=O)NCc1cccnc1Oc1cccc(c1)C(F)(F)F)N
• InChI: InChI=1S/C16H16F3N3O3/c17-16(18,19)11-4-1-5-12(7-11)25-15-10(3-2-6-21-15)8-22-14(24)13(20)9-23/h1-7,13,23H,8-9,20H2,(H,22,24)/t13-/m1/s1
• InChIKey: UJLPBWUFMGJWBK-CYBMUJFWSA-N

名称和登记号

名称

• IUPAC标准名: (2R)-2-amino-3-hydroxy-N-({2-[3-(trifluoromethyl)phenoxy]pyridin-3-yl}methyl)propanamide
• IUPAC传统名: (2R)-2-amino-3-hydroxy-N-({2-[3-(trifluoromethyl)phenoxy]pyridin-3-yl}methyl)propanamide
• 别名: N~1~-({2-[3-(trifluoromethyl)phenoxy]pyridin-3-yl}methyl)-D-serinamide

理论计算性质

JChem

• Acid pKa: 13.086175
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.99859
• LogD (pH = 7.4): 0.690552
• Log P: 1.270506
• 摩尔折射率: 83.7436 cm^3
• 极化性: 31.65004 Å^3
• 极化表面积: 97.47 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: -0.1
• LOG S: -3.02
• 极化表面积: 97.47 Å^2
• 可自由旋转的化学键: 6