(3R,4S)-4-{4-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]-1,4-diazepan-1-yl}oxolan-3-ol

• ChemBase编号: 415960
• 分子式: C20H30N2O3
• 平均质量: 346.4638
• 单一同位素质量: 346.22564283
• SMILES: c1(c(cc2c(c1)CCC2)OC)CN1CCN([C@@H]2[C@@H](O)COC2)CCC1
• Canonical SMILES: COc1cc2CCCc2cc1CN1CCCN(CC1)[C@H]1COC[C@@H]1O
• InChI: InChI=1S/C20H30N2O3/c1-24-20-11-16-5-2-4-15(16)10-17(20)12-21-6-3-7-22(9-8-21)18-13-25-14-19(18)23/h10-11,18-19,23H,2-9,12-14H2,1H3/t18-,19-/m0/s1
• InChIKey: ONQQSCVXLQVCNZ-OALUTQOASA-N

名称和登记号

名称

• IUPAC标准名: (3R,4S)-4-{4-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]-1,4-diazepan-1-yl}oxolan-3-ol
• IUPAC传统名: (3R,4S)-4-{4-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]-1,4-diazepan-1-yl}oxolan-3-ol
• 别名: (3R*,4S*)-4-{4-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]-1,4-diazepan-1-yl}tetrahydrofuran-3-ol

理论计算性质

JChem

• Acid pKa: 13.744358
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.1630279
• LogD (pH = 7.4): 0.6150769
• Log P: 1.8826679
• 摩尔折射率: 99.5678 cm^3
• 极化性: 38.803722 Å^3
• 极化表面积: 45.17 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: 2.71
• LOG S: -3.03
• 极化表面积: 45.17 Å^2
• 可自由旋转的化学键: 4