(2S,4S)-4-amino-1-[4-(4-fluorophenyl)oxane-4-carbonyl]-N-(propan-2-yl)pyrrolidine-2-carboxamide

• ChemBase编号: 850752
• 分子式: C20H28FN3O3
• 平均质量: 377.4530232
• 单一同位素质量: 377.21146999
• SMILES: N1(C(=O)C2(c3ccc(cc3)F)CCOCC2)[C@H](C(=O)NC(C)C)C[C@@H](C1)N
• Canonical SMILES: N[C@@H]1CN([C@@H](C1)C(=O)NC(C)C)C(=O)C1(CCOCC1)c1ccc(cc1)F
• InChI: InChI=1S/C20H28FN3O3/c1-13(2)23-18(25)17-11-16(22)12-24(17)19(26)20(7-9-27-10-8-20)14-3-5-15(21)6-4-14/h3-6,13,16-17H,7-12,22H2,1-2H3,(H,23,25)/t16-,17-/m0/s1
• InChIKey: RCJCDPUGPRLLQE-IRXDYDNUSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-4-amino-1-[4-(4-fluorophenyl)oxane-4-carbonyl]-N-(propan-2-yl)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-4-amino-1-[4-(4-fluorophenyl)oxane-4-carbonyl]-N-isopropylpyrrolidine-2-carboxamide
• 别名: (4S)-4-amino-1-{[4-(4-fluorophenyl)tetrahydro-2H-pyran-4-yl]carbonyl}-N-isopropyl-L-prolinamide

理论计算性质

JChem

• Acid pKa: 14.758721
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.2378452
• LogD (pH = 7.4): -1.0360432
• Log P: 0.7018639
• 摩尔折射率: 100.055 cm^3
• 极化性: 38.98134 Å^3
• 极化表面积: 84.66 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.86
• LOG S: -2.69
• 极化表面积: 84.66 Å^2
• 可自由旋转的化学键: 4