1-[(3S)-3-(dimethylamino)azepan-1-yl]-2-(4-methanesulfonylphenyl)ethan-1-one

• ChemBase编号: 468777
• 分子式: C17H26N2O3S
• 平均质量: 338.46494
• 单一同位素质量: 338.1664137
• SMILES: S(=O)(=O)(c1ccc(CC(=O)N2C[C@@H](N(C)C)CCCC2)cc1)C
• Canonical SMILES: CN([C@H]1CCCCN(C1)C(=O)Cc1ccc(cc1)S(=O)(=O)C)C
• InChI: InChI=1S/C17H26N2O3S/c1-18(2)15-6-4-5-11-19(13-15)17(20)12-14-7-9-16(10-8-14)23(3,21)22/h7-10,15H,4-6,11-13H2,1-3H3/t15-/m0/s1
• InChIKey: LHTASCICFYFPGY-HNNXBMFYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3S)-3-(dimethylamino)azepan-1-yl]-2-(4-methanesulfonylphenyl)ethan-1-one
• IUPAC传统名: 1-[(3S)-3-(dimethylamino)azepan-1-yl]-2-(4-methanesulfonylphenyl)ethanone
• 别名: (3S)-N,N-dimethyl-1-{[4-(methylsulfonyl)phenyl]acetyl}azepan-3-amine

理论计算性质

JChem

• Acid pKa: 19.698215
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.1801682
• LogD (pH = 7.4): -0.58651465
• Log P: 1.0204899
• 摩尔折射率: 92.8161 cm^3
• 极化性: 36.727283 Å^3
• 极化表面积: 57.69 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: 4
• 质子供体: 0
• Log P: 0.5
• LOG S: -2.1
• 极化表面积: 57.69 Å^2
• 可自由旋转的化学键: 4