N-[(1S,2R)-2-aminocyclobutyl]-4-(4-fluorophenyl)oxane-4-carboxamide

• ChemBase编号: 852283
• 分子式: C16H21FN2O2
• 平均质量: 292.3485432
• 单一同位素质量: 292.15870614
• SMILES: C(=O)(C1(c2ccc(cc2)F)CCOCC1)N[C@@H]1[C@@H](CC1)N
• Canonical SMILES: N[C@@H]1CC[C@@H]1NC(=O)C1(CCOCC1)c1ccc(cc1)F
• InChI: InChI=1S/C16H21FN2O2/c17-12-3-1-11(2-4-12)16(7-9-21-10-8-16)15(20)19-14-6-5-13(14)18/h1-4,13-14H,5-10,18H2,(H,19,20)/t13-,14+/m1/s1
• InChIKey: OCTLPWHXBVUGEP-KGLIPLIRSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1S,2R)-2-aminocyclobutyl]-4-(4-fluorophenyl)oxane-4-carboxamide
• IUPAC传统名: N-[(1S,2R)-2-aminocyclobutyl]-4-(4-fluorophenyl)oxane-4-carboxamide
• 别名: N-[(1S*,2R*)-2-aminocyclobutyl]-4-(4-fluorophenyl)tetrahydro-2H-pyran-4-carboxamide

理论计算性质

JChem

• Acid pKa: 14.71092
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.7797859
• LogD (pH = 7.4): -0.64243394
• Log P: 1.1752615
• 摩尔折射率: 77.7569 cm^3
• 极化性: 30.38568 Å^3
• 极化表面积: 64.35 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 0.38
• LOG S: -1.66
• 极化表面积: 64.35 Å^2
• 可自由旋转的化学键: 3