4,4,4-trifluoro-N-[(3R,4S)-1-(5-methyl-1,2,4-oxadiazol-3-yl)-4-(propan-2-yl)pyrrolidin-3-yl]butanamide

• ChemBase编号: 687906
• 分子式: C14H21F3N4O2
• 平均质量: 334.3373496
• 单一同位素质量: 334.16166059
• SMILES: c1(nc(on1)C)N1C[C@@H]([C@H](C1)NC(=O)CCC(F)(F)F)C(C)C
• Canonical SMILES: O=C(N[C@H]1CN(C[C@@H]1C(C)C)c1noc(n1)C)CCC(F)(F)F
• InChI: InChI=1S/C14H21F3N4O2/c1-8(2)10-6-21(13-18-9(3)23-20-13)7-11(10)19-12(22)4-5-14(15,16)17/h8,10-11H,4-7H2,1-3H3,(H,19,22)/t10-,11+/m1/s1
• InChIKey: KDBZXUQUYKCOOK-MNOVXSKESA-N

名称和登记号

名称

• IUPAC标准名: 4,4,4-trifluoro-N-[(3R,4S)-1-(5-methyl-1,2,4-oxadiazol-3-yl)-4-(propan-2-yl)pyrrolidin-3-yl]butanamide
• IUPAC传统名: 4,4,4-trifluoro-N-[(3R,4S)-4-isopropyl-1-(5-methyl-1,2,4-oxadiazol-3-yl)pyrrolidin-3-yl]butanamide
• 别名: 4,4,4-trifluoro-N-[(3R*,4S*)-4-isopropyl-1-(5-methyl-1,2,4-oxadiazol-3-yl)-3-pyrrolidinyl]butanamide

理论计算性质

JChem

• Acid pKa: 12.543445
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.0774066
• LogD (pH = 7.4): 2.0774055
• Log P: 2.0774083
• 摩尔折射率: 79.0268 cm^3
• 极化性: 28.591139 Å^3
• 极化表面积: 71.26 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: 1
• Log P: 0.71
• LOG S: -2.24
• 极化表面积: 71.26 Å^2
• 可自由旋转的化学键: 6