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

• ChemBase编号: 398275
• 分子式: C17H26F3N5O
• 平均质量: 373.4164496
• 单一同位素质量: 373.20894514
• SMILES: n1c(nc(C(F)(F)F)cc1N1C[C@H]([C@H](C1)CO)CN(C)C)N1CCCC1
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN(C)C)c1nc(nc(c1)C(F)(F)F)N1CCCC1
• InChI: InChI=1S/C17H26F3N5O/c1-23(2)8-12-9-25(10-13(12)11-26)15-7-14(17(18,19)20)21-16(22-15)24-5-3-4-6-24/h7,12-13,26H,3-6,8-11H2,1-2H3/t12-,13-/m1/s1
• InChIKey: RGIITXWVHQEULR-CHWSQXEVSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4R)-4-[(dimethylamino)methyl]-1-[2-(pyrrolidin-1-yl)-6-(trifluoromethyl)pyrimidin-4-yl]pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-4-[(dimethylamino)methyl]-1-[2-(pyrrolidin-1-yl)-6-(trifluoromethyl)pyrimidin-4-yl]pyrrolidin-3-yl]methanol
• 别名: {(3R*,4R*)-4-[(dimethylamino)methyl]-1-[2-pyrrolidin-1-yl-6-(trifluoromethyl)pyrimidin-4-yl]pyrrolidin-3-yl}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): -1.0806342
• LogD (pH = 7.4): 0.3554876
• Log P: 2.2628088
• 摩尔折射率: 96.8525 cm^3
• 极化性: 34.738968 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: 2.54
• LOG S: -3.08
• 极化表面积: 55.73 Å^2
• 可自由旋转的化学键: 6