(2S)-2-amino-1-{6-methyl-5-[5-(3,3,3-trifluoropropyl)-1,2,4-oxadiazol-3-yl]-1,2,3,4-tetrahydro-2,7-naphthyridin-2-yl}butan-1-one

• ChemBase编号: 522253
• 分子式: C18H22F3N5O2
• 平均质量: 397.3947896
• 单一同位素质量: 397.17255963
• SMILES: c1(nc(on1)CCC(F)(F)F)c1c2c(CN(C(=O)[C@@H](N)CC)CC2)cnc1C
• Canonical SMILES: CC[C@@H](C(=O)N1CCc2c(C1)cnc(c2c1noc(n1)CCC(F)(F)F)C)N
• InChI: InChI=1S/C18H22F3N5O2/c1-3-13(22)17(27)26-7-5-12-11(9-26)8-23-10(2)15(12)16-24-14(28-25-16)4-6-18(19,20)21/h8,13H,3-7,9,22H2,1-2H3/t13-/m0/s1
• InChIKey: ZVWHZTUHERGLLK-ZDUSSCGKSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-2-amino-1-{6-methyl-5-[5-(3,3,3-trifluoropropyl)-1,2,4-oxadiazol-3-yl]-1,2,3,4-tetrahydro-2,7-naphthyridin-2-yl}butan-1-one
• IUPAC传统名: (2S)-2-amino-1-{6-methyl-5-[5-(3,3,3-trifluoropropyl)-1,2,4-oxadiazol-3-yl]-3,4-dihydro-1H-2,7-naphthyridin-2-yl}butan-1-one
• 别名: ((1S)-1-{[6-methyl-5-[5-(3,3,3-trifluoropropyl)-1,2,4-oxadiazol-3-yl]-3,4-dihydro-2,7-naphthyridin-2(1H)-yl]carbonyl}propyl)amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.90417004
• LogD (pH = 7.4): 0.79866195
• Log P: 1.8744704
• 摩尔折射率: 107.4728 cm^3
• 极化性: 36.263878 Å^3
• 极化表面积: 98.14 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: 6
• 质子供体: 1
• Log P: 0.22
• LOG S: -3.59
• 极化表面积: 98.14 Å^2
• 可自由旋转的化学键: 5