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

• ChemBase编号: 781263
• 分子式: C20H31F2N3O
• 平均质量: 367.4764464
• 单一同位素质量: 367.24351907
• SMILES: N1(Cc2c(c(c(cc2)C)F)F)C[C@H]([C@H](C1)CO)CN1CCN(CCC1)C
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCCN(CC1)C)Cc1ccc(c(c1F)F)C
• InChI: InChI=1S/C20H31F2N3O/c1-15-4-5-16(20(22)19(15)21)10-25-12-17(18(13-25)14-26)11-24-7-3-6-23(2)8-9-24/h4-5,17-18,26H,3,6-14H2,1-2H3/t17-,18-/m1/s1
• InChIKey: HXVLQVYKZZOGNA-QZTJIDSGSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4S)-1-[(2,3-difluoro-4-methylphenyl)methyl]-4-[(4-methyl-1,4-diazepan-1-yl)methyl]pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4S)-1-[(2,3-difluoro-4-methylphenyl)methyl]-4-[(4-methyl-1,4-diazepan-1-yl)methyl]pyrrolidin-3-yl]methanol
• 别名: {(3R*,4S*)-1-(2,3-difluoro-4-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): -3.778624
• LogD (pH = 7.4): -0.9066675
• Log P: 1.674793
• 摩尔折射率: 102.861 cm^3
• 极化性: 39.089336 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: 1.31
• LOG S: -1.99
• 极化表面积: 29.95 Å^2
• 可自由旋转的化学键: 5