(1s,4s)-4-[4-(2,3-dihydro-1H-inden-2-yl)-1,4-diazepane-1-carbonyl]cyclohexan-1-ol

• ChemBase编号: 568056
• 分子式: C21H30N2O2
• 平均质量: 342.4751
• 单一同位素质量: 342.23072821
• SMILES: C(=O)(N1CCN(C2Cc3c(C2)cccc3)CCC1)[C@@H]1CC[C@@H](CC1)O
• Canonical SMILES: O[C@@H]1CC[C@@H](CC1)C(=O)N1CCCN(CC1)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C21H30N2O2/c24-20-8-6-16(7-9-20)21(25)23-11-3-10-22(12-13-23)19-14-17-4-1-2-5-18(17)15-19/h1-2,4-5,16,19-20,24H,3,6-15H2/t16-,20+
• InChIKey: FCKSSVIGKUAOOR-MOBUCQHHSA-N

名称和登记号

名称

• IUPAC标准名: (1s,4s)-4-[4-(2,3-dihydro-1H-inden-2-yl)-1,4-diazepane-1-carbonyl]cyclohexan-1-ol
• IUPAC传统名: (1s,4s)-4-[4-(2,3-dihydro-1H-inden-2-yl)-1,4-diazepane-1-carbonyl]cyclohexan-1-ol
• 别名: cis-4-{[4-(2,3-dihydro-1H-inden-2-yl)-1,4-diazepan-1-yl]carbonyl}cyclohexanol

理论计算性质

JChem

• Acid pKa: 18.15645
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.78138715
• LogD (pH = 7.4): 0.95244855
• Log P: 2.1637168
• 摩尔折射率: 100.3939 cm^3
• 极化性: 38.964096 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: 2.63
• LOG S: -3.94
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 2