(2R)-2-amino-2-cyclohexyl-N-{[2-(2-fluorophenoxy)pyridin-3-yl]methyl}acetamide

• ChemBase编号: 422472
• 分子式: C20H24FN3O2
• 平均质量: 357.4218632
• 单一同位素质量: 357.18525524
• SMILES: c1(c(CNC(=O)[C@@H](C2CCCCC2)N)cccn1)Oc1c(F)cccc1
• Canonical SMILES: O=C([C@@H](C1CCCCC1)N)NCc1cccnc1Oc1ccccc1F
• InChI: InChI=1S/C20H24FN3O2/c21-16-10-4-5-11-17(16)26-20-15(9-6-12-23-20)13-24-19(25)18(22)14-7-2-1-3-8-14/h4-6,9-12,14,18H,1-3,7-8,13,22H2,(H,24,25)/t18-/m1/s1
• InChIKey: BXRRRWABVWOZDM-GOSISDBHSA-N

名称和登记号

名称

• IUPAC标准名: (2R)-2-amino-2-cyclohexyl-N-{[2-(2-fluorophenoxy)pyridin-3-yl]methyl}acetamide
• IUPAC传统名: (2R)-2-amino-2-cyclohexyl-N-{[2-(2-fluorophenoxy)pyridin-3-yl]methyl}acetamide
• 别名: (2R)-2-amino-2-cyclohexyl-N-{[2-(2-fluorophenoxy)pyridin-3-yl]methyl}acetamide

理论计算性质

JChem

• Acid pKa: 14.265374
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.625272
• LogD (pH = 7.4): 2.2137408
• Log P: 3.3397448
• 摩尔折射率: 97.439 cm^3
• 极化性: 37.995674 Å^3
• 极化表面积: 77.24 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.63
• LOG S: -4.05
• 极化表面积: 77.24 Å^2
• 可自由旋转的化学键: 6