(3R,4S)-4-{4-[(1-phenyl-1H-1,2,3-triazol-4-yl)methyl]-1,4-diazepan-1-yl}oxolan-3-ol

• ChemBase编号: 532548
• 分子式: C18H25N5O2
• 平均质量: 343.4234
• 单一同位素质量: 343.20082507
• SMILES: n1n(cc(n1)CN1CCN([C@@H]2[C@@H](O)COC2)CCC1)c1ccccc1
• Canonical SMILES: O[C@H]1COC[C@@H]1N1CCCN(CC1)Cc1nnn(c1)c1ccccc1
• InChI: InChI=1S/C18H25N5O2/c24-18-14-25-13-17(18)22-8-4-7-21(9-10-22)11-15-12-23(20-19-15)16-5-2-1-3-6-16/h1-3,5-6,12,17-18,24H,4,7-11,13-14H2/t17-,18-/m0/s1
• InChIKey: WFAOLHWVYGXGQN-ROUUACIJSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4S)-4-{4-[(1-phenyl-1H-1,2,3-triazol-4-yl)methyl]-1,4-diazepan-1-yl}oxolan-3-ol
• IUPAC传统名: (3R,4S)-4-{4-[(1-phenyl-1,2,3-triazol-4-yl)methyl]-1,4-diazepan-1-yl}oxolan-3-ol
• 别名: (3R*,4S*)-4-{4-[(1-phenyl-1H-1,2,3-triazol-4-yl)methyl]-1,4-diazepan-1-yl}tetrahydro-3-furanol

理论计算性质

JChem

• Acid pKa: 13.744342
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.7806776
• LogD (pH = 7.4): -0.0037837813
• Log P: 0.81906813
• 摩尔折射率: 96.4199 cm^3
• 极化性: 37.84599 Å^3
• 极化表面积: 66.65 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: 6
• 质子供体: 1
• Log P: 1.26
• LOG S: -1.77
• 极化表面积: 66.65 Å^2
• 可自由旋转的化学键: 4