1-(cyclobutylmethyl)-4-(5-ethyl-1H-pyrrole-2-carbonyl)-1,4-diazepan-6-ol

• ChemBase编号: 426877
• 分子式: C17H27N3O2
• 平均质量: 305.41518
• 单一同位素质量: 305.21032712
• SMILES: N1(C(=O)c2[nH]c(cc2)CC)CC(CN(CC2CCC2)CC1)O
• Canonical SMILES: CCc1ccc([nH]1)C(=O)N1CCN(CC(C1)O)CC1CCC1
• InChI: InChI=1S/C17H27N3O2/c1-2-14-6-7-16(18-14)17(22)20-9-8-19(11-15(21)12-20)10-13-4-3-5-13/h6-7,13,15,18,21H,2-5,8-12H2,1H3
• InChIKey: JCFGOTIJCORYPD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(cyclobutylmethyl)-4-(5-ethyl-1H-pyrrole-2-carbonyl)-1,4-diazepan-6-ol
• IUPAC传统名: 1-(cyclobutylmethyl)-4-(5-ethyl-1H-pyrrole-2-carbonyl)-1,4-diazepan-6-ol
• 别名: 1-(cyclobutylmethyl)-4-[(5-ethyl-1H-pyrrol-2-yl)carbonyl]-1,4-diazepan-6-ol

理论计算性质

JChem

• Acid pKa: 13.770176
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.3784544
• LogD (pH = 7.4): 0.38361597
• Log P: 1.4351377
• 摩尔折射率: 87.7954 cm^3
• 极化性: 33.583984 Å^3
• 极化表面积: 59.57 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: 2
• Log P: 0.37
• LOG S: -1.74
• 极化表面积: 59.57 Å^2
• 可自由旋转的化学键: 4