[(3R,4R)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]-1-[3-(trifluoromethyl)pyridin-2-yl]pyrrolidin-3-yl]methanol

• ChemBase编号: 742644
• 分子式: C18H27F3N4O
• 平均质量: 372.4283896
• 单一同位素质量: 372.21369616
• SMILES: N1(c2c(C(F)(F)F)cccn2)C[C@H]([C@H](C1)CO)CN1CCN(CCC1)C
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCCN(CC1)C)c1ncccc1C(F)(F)F
• InChI: InChI=1S/C18H27F3N4O/c1-23-6-3-7-24(9-8-23)10-14-11-25(12-15(14)13-26)17-16(18(19,20)21)4-2-5-22-17/h2,4-5,14-15,26H,3,6-13H2,1H3/t14-,15-/m1/s1
• InChIKey: XIRLIHNNSNWCJL-HUUCEWRRSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4R)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]-1-[3-(trifluoromethyl)pyridin-2-yl]pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]-1-[3-(trifluoromethyl)pyridin-2-yl]pyrrolidin-3-yl]methanol
• 别名: {(3R*,4R*)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]-1-[3-(trifluoromethyl)pyridin-2-yl]pyrrolidin-3-yl}methanol

理论计算性质

JChem

• Acid pKa: 15.417404
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.5432746
• LogD (pH = 7.4): -0.7891702
• Log P: 1.2972485
• 摩尔折射率: 97.4032 cm^3
• 极化性: 35.928364 Å^3
• 极化表面积: 42.84 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: 1.62
• LOG S: -2.29
• 极化表面积: 42.84 Å^2
• 可自由旋转的化学键: 5