[(3R,4S)-1-[(4-fluoro-2-methylphenyl)methyl]-4-[(4-methyl-1,4-diazepan-1-yl)methyl]pyrrolidin-3-yl]methanol

• ChemBase编号: 381691
• 分子式: C20H32FN3O
• 平均质量: 349.4859832
• 单一同位素质量: 349.25294088
• SMILES: N1(C[C@H]([C@H](C1)CO)CN1CCN(CCC1)C)Cc1c(cc(cc1)F)C
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCCN(CC1)C)Cc1ccc(cc1C)F
• InChI: InChI=1S/C20H32FN3O/c1-16-10-20(21)5-4-17(16)11-24-13-18(19(14-24)15-25)12-23-7-3-6-22(2)8-9-23/h4-5,10,18-19,25H,3,6-9,11-15H2,1-2H3/t18-,19-/m1/s1
• InChIKey: QJBFQQNOANFXAR-RTBURBONSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.41818
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -4.7460413
• LogD (pH = 7.4): -1.8583897
• Log P: 1.5320911
• 摩尔折射率: 102.6446 cm^3
• 极化性: 39.420723 Å^3
• 极化表面积: 29.95 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: 1.35
• LOG S: -1.89
• 极化表面积: 29.95 Å^2
• 可自由旋转的化学键: 5