1-(4-benzyl-6-hydroxy-1,4-diazepan-1-yl)-2-(2,3-dihydro-1H-indol-1-yl)ethan-1-one

• ChemBase编号: 547459
• 分子式: C22H27N3O2
• 平均质量: 365.46868
• 单一同位素质量: 365.21032712
• SMILES: N1(CC(=O)N2CC(CN(Cc3ccccc3)CC2)O)c2c(CC1)cccc2
• Canonical SMILES: OC1CN(CCN(C1)C(=O)CN1CCc2c1cccc2)Cc1ccccc1
• InChI: InChI=1S/C22H27N3O2/c26-20-15-23(14-18-6-2-1-3-7-18)12-13-25(16-20)22(27)17-24-11-10-19-8-4-5-9-21(19)24/h1-9,20,26H,10-17H2
• InChIKey: DGTKYQXAPDCISK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-benzyl-6-hydroxy-1,4-diazepan-1-yl)-2-(2,3-dihydro-1H-indol-1-yl)ethan-1-one
• IUPAC传统名: 1-(4-benzyl-6-hydroxy-1,4-diazepan-1-yl)-2-(2,3-dihydroindol-1-yl)ethanone
• 别名: 1-benzyl-4-(2,3-dihydro-1H-indol-1-ylacetyl)-1,4-diazepan-6-ol

理论计算性质

JChem

• Acid pKa: 14.4965515
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.02229248
• LogD (pH = 7.4): 1.7206907
• Log P: 2.1808288
• 摩尔折射率: 108.1216 cm^3
• 极化性: 41.297153 Å^3
• 极化表面积: 47.02 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: 1
• Log P: 2.22
• LOG S: -3.76
• 极化表面积: 47.02 Å^2
• 可自由旋转的化学键: 4