3-hydroxy-N-[(3R,4S)-4-propyl-1-[6-(trifluoromethyl)pyridin-2-yl]pyrrolidin-3-yl]propanamide

• ChemBase编号: 550443
• 分子式: C16H22F3N3O2
• 平均质量: 345.3599896
• 单一同位素质量: 345.16641162
• SMILES: N1(c2nc(C(F)(F)F)ccc2)C[C@@H]([C@H](C1)CCC)NC(=O)CCO
• Canonical SMILES: CCC[C@H]1CN(C[C@@H]1NC(=O)CCO)c1cccc(n1)C(F)(F)F
• InChI: InChI=1S/C16H22F3N3O2/c1-2-4-11-9-22(10-12(11)20-15(24)7-8-23)14-6-3-5-13(21-14)16(17,18)19/h3,5-6,11-12,23H,2,4,7-10H2,1H3,(H,20,24)/t11-,12-/m0/s1
• InChIKey: XECDBCZDDHFKBA-RYUDHWBXSA-N

名称和登记号

名称

• IUPAC标准名: 3-hydroxy-N-[(3R,4S)-4-propyl-1-[6-(trifluoromethyl)pyridin-2-yl]pyrrolidin-3-yl]propanamide
• IUPAC传统名: 3-hydroxy-N-[(3R,4S)-4-propyl-1-[6-(trifluoromethyl)pyridin-2-yl]pyrrolidin-3-yl]propanamide
• 别名: 3-hydroxy-N-{(3R*,4S*)-4-propyl-1-[6-(trifluoromethyl)-2-pyridinyl]-3-pyrrolidinyl}propanamide

理论计算性质

JChem

• Acid pKa: 13.846185
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.479274
• LogD (pH = 7.4): 2.4800537
• Log P: 2.480064
• 摩尔折射率: 84.2251 cm^3
• 极化性: 31.26228 Å^3
• 极化表面积: 65.46 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.84
• LOG S: -4.14
• 极化表面积: 65.46 Å^2
• 可自由旋转的化学键: 7