N-[(1S,2R)-2-[(propan-2-yl)amino]cyclobutyl]-2,4-bis(trifluoromethyl)benzamide

• ChemBase编号: 452825
• 分子式: C16H18F6N2O
• 平均质量: 368.3173392
• 单一同位素质量: 368.13233253
• SMILES: c1(C(F)(F)F)c(C(=O)N[C@@H]2[C@H](NC(C)C)CC2)ccc(C(F)(F)F)c1
• Canonical SMILES: CC(N[C@@H]1CC[C@@H]1NC(=O)c1ccc(cc1C(F)(F)F)C(F)(F)F)C
• InChI: InChI=1S/C16H18F6N2O/c1-8(2)23-12-5-6-13(12)24-14(25)10-4-3-9(15(17,18)19)7-11(10)16(20,21)22/h3-4,7-8,12-13,23H,5-6H2,1-2H3,(H,24,25)/t12-,13+/m1/s1
• InChIKey: ONTIXTDXMYUNIF-OLZOCXBDSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1S,2R)-2-[(propan-2-yl)amino]cyclobutyl]-2,4-bis(trifluoromethyl)benzamide
• IUPAC传统名: N-[(1S,2R)-2-(isopropylamino)cyclobutyl]-2,4-bis(trifluoromethyl)benzamide
• 别名: N-[(1S*,2R*)-2-(isopropylamino)cyclobutyl]-2,4-bis(trifluoromethyl)benzamide

理论计算性质

JChem

• Acid pKa: 14.012854
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 0.54078335
• LogD (pH = 7.4): 1.4812828
• Log P: 3.7375703
• 摩尔折射率: 80.7537 cm^3
• 极化性: 29.333933 Å^3
• 极化表面积: 41.13 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: 2
• 质子供体: 2
• Log P: 3.61
• LOG S: -4.97
• 极化表面积: 41.13 Å^2
• 可自由旋转的化学键: 4