(6R)-6-(1-methyl-1H-indole-3-carbonyl)-4,5,6,7-tetrahydro-1H-1,3-benzodiazole hydrochloride

• ChemBase编号: 798503
• 分子式: C17H18ClN3O
• 平均质量: 315.79732
• 单一同位素质量: 315.11383989
• SMILES: Cl.C(=O)([C@H]1Cc2c(nc[nH]2)CC1)c1cn(c2c1cccc2)C
• Canonical SMILES: O=C(c1cn(c2c1cccc2)C)[C@@H]1CCc2c(C1)[nH]cn2.Cl
• InChI: InChI=1S/C17H17N3O.ClH/c1-20-9-13(12-4-2-3-5-16(12)20)17(21)11-6-7-14-15(8-11)19-10-18-14;/h2-5,9-11H,6-8H2,1H3,(H,18,19);1H/t11-;/m1./s1
• InChIKey: XIXYTCLDXQRHJO-RFVHGSKJSA-N

名称和登记号

名称

• IUPAC标准名: (6R)-6-(1-methyl-1H-indole-3-carbonyl)-4,5,6,7-tetrahydro-1H-1,3-benzodiazole hydrochloride
• IUPAC传统名: (5R)-5-(1-methylindole-3-carbonyl)-4,5,6,7-tetrahydro-3H-1,3-benzodiazole hydrochloride
• 别名: (1-methylindol-3-yl)-((5r)-4,5,6,7-tetrahydro-3h-benzimidazol-5-yl)methanone hydrochloride

登记号

• CAS号: 132907-72-3

理论计算性质

• Acid pKa: 12.673566
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.5399733
• LogD (pH = 7.4): 2.2096667
• Log P: 2.2444613
• 摩尔折射率: 82.1429 cm^3
• 极化性: 32.254673 Å^3
• 极化表面积: 50.68 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

产品相关信息

• 纯度: 97%