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

• ChemBase编号: 614050
• 分子式: C17H26N2O4S
• 平均质量: 354.46434
• 单一同位素质量: 354.16132832
• SMILES: S(=O)(=O)(c1ccc(CN2CCN([C@@H]3[C@@H](O)COC3)CCC2)cc1)C
• Canonical SMILES: O[C@H]1COC[C@@H]1N1CCCN(CC1)Cc1ccc(cc1)S(=O)(=O)C
• InChI: InChI=1S/C17H26N2O4S/c1-24(21,22)15-5-3-14(4-6-15)11-18-7-2-8-19(10-9-18)16-12-23-13-17(16)20/h3-6,16-17,20H,2,7-13H2,1H3/t16-,17-/m0/s1
• InChIKey: RHQUEOBEIBTANQ-IRXDYDNUSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.744322
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.6800677
• LogD (pH = 7.4): -0.2856889
• Log P: -0.12703788
• 摩尔折射率: 94.227 cm^3
• 极化性: 37.63986 Å^3
• 极化表面积: 70.08 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: -0.04
• LOG S: -0.74
• 极化表面积: 70.08 Å^2
• 可自由旋转的化学键: 4