(3S,5R)-5-{4-[4-(propan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carbonyl}pyrrolidin-3-ol

• ChemBase编号: 719980
• 分子式: C17H24F3N5O2
• 平均质量: 387.3999696
• 单一同位素质量: 387.18820969
• SMILES: c1(nc(C(F)(F)F)cc(n1)C(C)C)N1CCN(C(=O)[C@@H]2NC[C@H](C2)O)CC1
• Canonical SMILES: O[C@@H]1CN[C@H](C1)C(=O)N1CCN(CC1)c1nc(cc(n1)C(F)(F)F)C(C)C
• InChI: InChI=1S/C17H24F3N5O2/c1-10(2)12-8-14(17(18,19)20)23-16(22-12)25-5-3-24(4-6-25)15(27)13-7-11(26)9-21-13/h8,10-11,13,21,26H,3-7,9H2,1-2H3/t11-,13+/m0/s1
• InChIKey: PFAIAJOSCUVEQS-WCQYABFASA-N

名称和登记号

名称

• IUPAC标准名: (3S,5R)-5-{4-[4-(propan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carbonyl}pyrrolidin-3-ol
• IUPAC传统名: (3S,5R)-5-{4-[4-isopropyl-6-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carbonyl}pyrrolidin-3-ol
• 别名: (3S,5R)-5-({4-[4-isopropyl-6-(trifluoromethyl)-2-pyrimidinyl]-1-piperazinyl}carbonyl)-3-pyrrolidinol

理论计算性质

JChem

• Acid pKa: 14.826189
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.5694826
• LogD (pH = 7.4): -0.20686018
• Log P: 1.527677
• 摩尔折射率: 93.5513 cm^3
• 极化性: 34.830845 Å^3
• 极化表面积: 81.59 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.12
• LOG S: -2.98
• 极化表面积: 81.59 Å^2
• 可自由旋转的化学键: 4