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

• ChemBase编号: 862214
• 分子式: C15H22F3N3OS
• 平均质量: 349.4148896
• 单一同位素质量: 349.143568
• SMILES: c1(c(ncs1)C)CN1C[C@@H]([C@@H](NC(=O)CC(F)(F)F)C1)C(C)C
• Canonical SMILES: O=C(CC(F)(F)F)N[C@H]1CN(C[C@@H]1C(C)C)Cc1scnc1C
• InChI: InChI=1S/C15H22F3N3OS/c1-9(2)11-5-21(7-13-10(3)19-8-23-13)6-12(11)20-14(22)4-15(16,17)18/h8-9,11-12H,4-7H2,1-3H3,(H,20,22)/t11-,12+/m1/s1
• InChIKey: GEDCQSDPUXPCHS-NEPJUHHUSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.985584
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.71474975
• LogD (pH = 7.4): 1.024121
• Log P: 2.0831838
• 摩尔折射率: 83.2703 cm^3
• 极化性: 31.485386 Å^3
• 极化表面积: 45.23 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: 3
• 质子供体: 1
• Log P: 2.0
• LOG S: -3.46
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 6