[(3R,4R)-4-(azepan-1-ylmethyl)-1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-3-yl]methanol

• ChemBase编号: 793133
• 分子式: C17H25F3N4O
• 平均质量: 358.4018096
• 单一同位素质量: 358.1980461
• SMILES: N1(c2nc(C(F)(F)F)ccn2)C[C@H]([C@H](C1)CO)CN1CCCCCC1
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCCCCC1)c1nccc(n1)C(F)(F)F
• InChI: InChI=1S/C17H25F3N4O/c18-17(19,20)15-5-6-21-16(22-15)24-10-13(14(11-24)12-25)9-23-7-3-1-2-4-8-23/h5-6,13-14,25H,1-4,7-12H2/t13-,14-/m1/s1
• InChIKey: CIUMIMZFZQJANB-ZIAGYGMSSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.417328
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.9723021
• LogD (pH = 7.4): 0.17796907
• Log P: 2.4494448
• 摩尔折射率: 91.3124 cm^3
• 极化性: 33.573997 Å^3
• 极化表面积: 52.49 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.83
• LOG S: -3.22
• 极化表面积: 52.49 Å^2
• 可自由旋转的化学键: 5