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

• ChemBase编号: 372689
• 分子式: C21H35N3O
• 平均质量: 345.5221
• 单一同位素质量: 345.27801276
• SMILES: N1(C[C@H]([C@H](C1)CO)CN1CCN(CCC1)C)Cc1c(CC)cccc1
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCCN(CC1)C)Cc1ccccc1CC
• InChI: InChI=1S/C21H35N3O/c1-3-18-7-4-5-8-19(18)13-24-15-20(21(16-24)17-25)14-23-10-6-9-22(2)11-12-23/h4-5,7-8,20-21,25H,3,6,9-17H2,1-2H3/t20-,21-/m1/s1
• InChIKey: XUBYHNJNKQBFJJ-NHCUHLMSSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.418181
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -4.7794914
• LogD (pH = 7.4): -2.2131324
• Log P: 1.8339578
• 摩尔折射率: 107.0292 cm^3
• 极化性: 41.647118 Å^3
• 极化表面积: 29.95 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.83
• LOG S: -2.27
• 极化表面积: 29.95 Å^2
• 可自由旋转的化学键: 6