(3R,4S)-4-(4-{[4-(3-hydroxy-3-methylbutyl)phenyl]methyl}-1,4-diazepan-1-yl)oxolan-3-ol

• ChemBase编号: 682785
• 分子式: C21H34N2O3
• 平均质量: 362.50626
• 单一同位素质量: 362.25694296
• SMILES: N1([C@@H]2[C@@H](O)COC2)CCN(Cc2ccc(CCC(O)(C)C)cc2)CCC1
• Canonical SMILES: O[C@H]1COC[C@@H]1N1CCCN(CC1)Cc1ccc(cc1)CCC(O)(C)C
• InChI: InChI=1S/C21H34N2O3/c1-21(2,25)9-8-17-4-6-18(7-5-17)14-22-10-3-11-23(13-12-22)19-15-26-16-20(19)24/h4-7,19-20,24-25H,3,8-16H2,1-2H3/t19-,20-/m0/s1
• InChIKey: CYISENLFGPNKQI-PMACEKPBSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4S)-4-(4-{[4-(3-hydroxy-3-methylbutyl)phenyl]methyl}-1,4-diazepan-1-yl)oxolan-3-ol
• IUPAC传统名: (3R,4S)-4-(4-{[4-(3-hydroxy-3-methylbutyl)phenyl]methyl}-1,4-diazepan-1-yl)oxolan-3-ol
• 别名: (3R*,4S*)-4-{4-[4-(3-hydroxy-3-methylbutyl)benzyl]-1,4-diazepan-1-yl}tetrahydro-3-furanol

理论计算性质

JChem

• Acid pKa: 13.73455
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.5553383
• LogD (pH = 7.4): 0.15413578
• Log P: 1.6956854
• 摩尔折射率: 105.4523 cm^3
• 极化性: 41.397923 Å^3
• 极化表面积: 56.17 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: 5
• 质子供体: 2
• Log P: 2.03
• LOG S: -2.57
• 极化表面积: 56.17 Å^2
• 可自由旋转的化学键: 6