[(3R,4S)-1-[(2-fluoro-5-methoxyphenyl)methyl]-4-[(4-methyl-1,4-diazepan-1-yl)methyl]pyrrolidin-3-yl]methanol

• ChemBase编号: 585713
• 分子式: C20H32FN3O2
• 平均质量: 365.4853832
• 单一同位素质量: 365.2478555
• SMILES: N1(Cc2c(ccc(c2)OC)F)C[C@H]([C@H](C1)CO)CN1CCN(CCC1)C
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCCN(CC1)C)Cc1cc(OC)ccc1F
• InChI: InChI=1S/C20H32FN3O2/c1-22-6-3-7-23(9-8-22)12-17-13-24(14-18(17)15-25)11-16-10-19(26-2)4-5-20(16)21/h4-5,10,17-18,25H,3,6-9,11-15H2,1-2H3/t17-,18-/m1/s1
• InChIKey: KGGDDQSTIAYEBC-QZTJIDSGSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4S)-1-[(2-fluoro-5-methoxyphenyl)methyl]-4-[(4-methyl-1,4-diazepan-1-yl)methyl]pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4S)-1-[(2-fluoro-5-methoxyphenyl)methyl]-4-[(4-methyl-1,4-diazepan-1-yl)methyl]pyrrolidin-3-yl]methanol
• 别名: {(3R*,4S*)-1-(2-fluoro-5-methoxybenzyl)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]pyrrolidin-3-yl}methanol

理论计算性质

JChem

• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 15.41818
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -4.8401413
• LogD (pH = 7.4): -1.8917015
• Log P: 0.86099845
• 摩尔折射率: 104.0666 cm^3
• 极化性: 40.176105 Å^3
• 极化表面积: 39.18 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 6
• 质子受体: 5
• 质子供体: 1
• Log P: 0.88
• LOG S: -1.61
• 极化表面积: 39.18 Å^2