2-[(3S,4R)-3-cyclopropyl-4-{[5-(trifluoromethyl)pyridin-2-yl]amino}pyrrolidin-1-yl]acetamide

• ChemBase编号: 449717
• 分子式: C15H19F3N4O
• 平均质量: 328.3327696
• 单一同位素质量: 328.15109591
• SMILES: C(c1cnc(N[C@@H]2[C@@H](C3CC3)CN(C2)CC(=O)N)cc1)(F)(F)F
• Canonical SMILES: NC(=O)CN1C[C@@H]([C@H](C1)C1CC1)Nc1ccc(cn1)C(F)(F)F
• InChI: InChI=1S/C15H19F3N4O/c16-15(17,18)10-3-4-14(20-5-10)21-12-7-22(8-13(19)23)6-11(12)9-1-2-9/h3-5,9,11-12H,1-2,6-8H2,(H2,19,23)(H,20,21)/t11-,12+/m1/s1
• InChIKey: YICGMZXZTIBMLK-NEPJUHHUSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(3S,4R)-3-cyclopropyl-4-{[5-(trifluoromethyl)pyridin-2-yl]amino}pyrrolidin-1-yl]acetamide
• IUPAC传统名: 2-[(3S,4R)-3-cyclopropyl-4-{[5-(trifluoromethyl)pyridin-2-yl]amino}pyrrolidin-1-yl]acetamide
• 别名: 2-((3S*,4R*)-3-cyclopropyl-4-{[5-(trifluoromethyl)-2-pyridinyl]amino}-1-pyrrolidinyl)acetamide

理论计算性质

JChem

• Acid pKa: 15.785794
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.90457547
• LogD (pH = 7.4): 0.74290514
• Log P: 1.0857301
• 摩尔折射率: 80.6384 cm^3
• 极化性: 29.57718 Å^3
• 极化表面积: 71.25 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: 2
• Log P: 2.06
• LOG S: -3.35
• 极化表面积: 71.25 Å^2
• 可自由旋转的化学键: 6