[(3R,4R)-1-[2-(dimethylamino)-6-(trifluoromethyl)pyrimidin-4-yl]-4-[(dimethylamino)methyl]pyrrolidin-3-yl]methanol

• ChemBase编号: 486564
• 分子式: C15H24F3N5O
• 平均质量: 347.3791696
• 单一同位素质量: 347.19329507
• SMILES: n1c(nc(C(F)(F)F)cc1N1C[C@H]([C@H](C1)CO)CN(C)C)N(C)C
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN(C)C)c1nc(nc(c1)C(F)(F)F)N(C)C
• InChI: InChI=1S/C15H24F3N5O/c1-21(2)6-10-7-23(8-11(10)9-24)13-5-12(15(16,17)18)19-14(20-13)22(3)4/h5,10-11,24H,6-9H2,1-4H3/t10-,11-/m1/s1
• InChIKey: WUTGMVNJVKLBAS-GHMZBOCLSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4R)-1-[2-(dimethylamino)-6-(trifluoromethyl)pyrimidin-4-yl]-4-[(dimethylamino)methyl]pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-1-[2-(dimethylamino)-6-(trifluoromethyl)pyrimidin-4-yl]-4-[(dimethylamino)methyl]pyrrolidin-3-yl]methanol
• 别名: {(3R*,4R*)-4-[(dimethylamino)methyl]-1-[2-(dimethylamino)-6-(trifluoromethyl)-4-pyrimidinyl]-3-pyrrolidinyl}methanol

理论计算性质

JChem

• Acid pKa: 15.417404
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.4889463
• LogD (pH = 7.4): -0.050342694
• Log P: 1.8570114
• 摩尔折射率: 89.3115 cm^3
• 极化性: 31.80885 Å^3
• 极化表面积: 55.73 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: 2.1
• LOG S: -2.52
• 极化表面积: 55.73 Å^2
• 可自由旋转的化学键: 6