1-(5-{[(3S)-3-(dimethylamino)azepan-1-yl]methyl}-1-methyl-1H-pyrrol-3-yl)ethan-1-one

• ChemBase编号: 380240
• 分子式: C16H27N3O
• 平均质量: 277.40508
• 单一同位素质量: 277.2154125
• SMILES: c1(cn(c(c1)CN1C[C@@H](N(C)C)CCCC1)C)C(=O)C
• Canonical SMILES: CN([C@H]1CCCCN(C1)Cc1cc(cn1C)C(=O)C)C
• InChI: InChI=1S/C16H27N3O/c1-13(20)14-9-16(18(4)10-14)12-19-8-6-5-7-15(11-19)17(2)3/h9-10,15H,5-8,11-12H2,1-4H3/t15-/m0/s1
• InChIKey: DUVUOGVKKQSMAV-HNNXBMFYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(5-{[(3S)-3-(dimethylamino)azepan-1-yl]methyl}-1-methyl-1H-pyrrol-3-yl)ethan-1-one
• IUPAC传统名: 1-(5-{[(3S)-3-(dimethylamino)azepan-1-yl]methyl}-1-methylpyrrol-3-yl)ethanone
• 别名: 1-(5-{[(3S)-3-(dimethylamino)azepan-1-yl]methyl}-1-methyl-1H-pyrrol-3-yl)ethanone

理论计算性质

JChem

• Acid pKa: 15.89689
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.6455791
• LogD (pH = 7.4): 0.0018494322
• Log P: 1.6246291
• 摩尔折射率: 84.3678 cm^3
• 极化性: 32.438152 Å^3
• 极化表面积: 28.48 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: 3
• 质子供体: 0
• Log P: 1.02
• LOG S: -1.09
• 极化表面积: 28.48 Å^2
• 可自由旋转的化学键: 4