1-(2,3,4,9-tetrahydro-1H-carbazole-7-carbonyl)azetidin-3-ol

• ChemBase编号: 463219
• 分子式: C16H18N2O2
• 平均质量: 270.32632
• 单一同位素质量: 270.13682783
• SMILES: N1(C(=O)c2cc3[nH]c4c(c3cc2)CCCC4)CC(C1)O
• Canonical SMILES: OC1CN(C1)C(=O)c1ccc2c(c1)[nH]c1c2CCCC1
• InChI: InChI=1S/C16H18N2O2/c19-11-8-18(9-11)16(20)10-5-6-13-12-3-1-2-4-14(12)17-15(13)7-10/h5-7,11,17,19H,1-4,8-9H2
• InChIKey: XWBUWXSVWBIMHW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2,3,4,9-tetrahydro-1H-carbazole-7-carbonyl)azetidin-3-ol
• IUPAC传统名: 1-(6,7,8,9-tetrahydro-5H-carbazole-2-carbonyl)azetidin-3-ol
• 别名: 1-(2,3,4,9-tetrahydro-1H-carbazol-7-ylcarbonyl)azetidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.725457
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 1.7844882
• LogD (pH = 7.4): 1.7844882
• Log P: 1.7844882
• 摩尔折射率: 77.5235 cm^3
• 极化性: 30.258532 Å^3
• 极化表面积: 56.33 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 0.82
• LOG S: -1.87
• 极化表面积: 56.33 Å^2
• 可自由旋转的化学键: 1