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

• ChemBase编号: 677026
• 分子式: C16H23F3N4O
• 平均质量: 344.3752296
• 单一同位素质量: 344.18239604
• SMILES: N1(C[C@@H]([C@@H](NC(=O)CC(F)(F)F)C1)C(C)C)Cc1nccnc1C
• Canonical SMILES: O=C(CC(F)(F)F)N[C@H]1CN(C[C@@H]1C(C)C)Cc1nccnc1C
• InChI: InChI=1S/C16H23F3N4O/c1-10(2)12-7-23(8-13-11(3)20-4-5-21-13)9-14(12)22-15(24)6-16(17,18)19/h4-5,10,12,14H,6-9H2,1-3H3,(H,22,24)/t12-,14+/m1/s1
• InChIKey: JDFZGJXWRJORRC-OCCSQVGLSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.757351
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.8121009
• LogD (pH = 7.4): 0.6937259
• Log P: 0.9380787
• 摩尔折射率: 83.4418 cm^3
• 极化性: 31.856071 Å^3
• 极化表面积: 58.12 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: 1.28
• LOG S: -2.8
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 6