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

• ChemBase编号: 640142
• 分子式: C19H27N3O2
• 平均质量: 329.43658
• 单一同位素质量: 329.21032712
• SMILES: c1(n(c2c(c1)cccc2)C)CN1CCN([C@@H]2[C@@H](O)COC2)CCC1
• Canonical SMILES: O[C@H]1COC[C@@H]1N1CCCN(CC1)Cc1cc2c(n1C)cccc2
• InChI: InChI=1S/C19H27N3O2/c1-20-16(11-15-5-2-3-6-17(15)20)12-21-7-4-8-22(10-9-21)18-13-24-14-19(18)23/h2-3,5-6,11,18-19,23H,4,7-10,12-14H2,1H3/t18-,19-/m0/s1
• InChIKey: RVAINRQDVYKJNK-OALUTQOASA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.74436
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.8722864
• LogD (pH = 7.4): -0.12244733
• Log P: 1.2750927
• 摩尔折射率: 96.0841 cm^3
• 极化性: 38.630623 Å^3
• 极化表面积: 40.87 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.0
• LOG S: -2.3
• 极化表面积: 40.87 Å^2
• 可自由旋转的化学键: 3