1-(cyclopent-3-ene-1-carbonyl)-4-(2,3-dihydro-1H-inden-2-yl)-1,4-diazepan-6-ol

• ChemBase编号: 458688
• 分子式: C20H26N2O2
• 平均质量: 326.43264
• 单一同位素质量: 326.19942808
• SMILES: N1(C(=O)C2CC=CC2)CC(CN(C2Cc3c(C2)cccc3)CC1)O
• Canonical SMILES: OC1CN(CCN(C1)C(=O)C1CC=CC1)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C20H26N2O2/c23-19-13-21(18-11-16-7-3-4-8-17(16)12-18)9-10-22(14-19)20(24)15-5-1-2-6-15/h1-4,7-8,15,18-19,23H,5-6,9-14H2
• InChIKey: CTIGRFWRHWYZNO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(cyclopent-3-ene-1-carbonyl)-4-(2,3-dihydro-1H-inden-2-yl)-1,4-diazepan-6-ol
• IUPAC传统名: 1-(cyclopent-3-ene-1-carbonyl)-4-(2,3-dihydro-1H-inden-2-yl)-1,4-diazepan-6-ol
• 别名: 1-(cyclopent-3-en-1-ylcarbonyl)-4-(2,3-dihydro-1H-inden-2-yl)-1,4-diazepan-6-ol

理论计算性质

JChem

• Acid pKa: 14.496702
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.5647226
• LogD (pH = 7.4): 1.2092775
• Log P: 2.0536501
• 摩尔折射率: 96.3371 cm^3
• 极化性: 36.881104 Å^3
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.52
• LOG S: -3.73
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 2