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

• ChemBase编号: 486235
• 分子式: C19H30FN3O
• 平均质量: 335.4594032
• 单一同位素质量: 335.23729082
• SMILES: N1(C[C@H]([C@H](C1)CO)CN1CCN(CCC1)C)Cc1cc(F)ccc1
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCCN(CC1)C)Cc1cccc(c1)F
• InChI: InChI=1S/C19H30FN3O/c1-21-6-3-7-22(9-8-21)12-17-13-23(14-18(17)15-24)11-16-4-2-5-19(20)10-16/h2,4-5,10,17-18,24H,3,6-9,11-15H2,1H3/t17-,18-/m1/s1
• InChIKey: SQTKFVJATYBXFB-QZTJIDSGSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 里宾斯基五规则: true
• Acid pKa: 15.41818
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -5.0692153
• LogD (pH = 7.4): -2.1247072
• Log P: 1.0186697
• 摩尔折射率: 97.6034 cm^3
• 极化性: 37.65574 Å^3
• 极化表面积: 29.95 Å^2
• 可自由旋转的化学键: 5

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.89
• LOG S: -1.4
• 极化表面积: 29.95 Å^2
• 可自由旋转的化学键: 5