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

• ChemBase编号: 747431
• 分子式: C19H26N4O2
• 平均质量: 342.43534
• 单一同位素质量: 342.20557609
• SMILES: n1(cncc1)c1ccc(CN2CCN([C@@H]3[C@@H](O)COC3)CCC2)cc1
• Canonical SMILES: O[C@H]1COC[C@@H]1N1CCCN(CC1)Cc1ccc(cc1)n1ccnc1
• InChI: InChI=1S/C19H26N4O2/c24-19-14-25-13-18(19)22-8-1-7-21(10-11-22)12-16-2-4-17(5-3-16)23-9-6-20-15-23/h2-6,9,15,18-19,24H,1,7-8,10-14H2/t18-,19-/m0/s1
• InChIKey: IRMCMNUMLNHYHA-OALUTQOASA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.744373
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.9456115
• LogD (pH = 7.4): -0.8205837
• Log P: 0.7958181
• 摩尔折射率: 108.1718 cm^3
• 极化性: 38.73468 Å^3
• 极化表面积: 53.76 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.44
• LOG S: -1.92
• 极化表面积: 53.76 Å^2
• 可自由旋转的化学键: 4