methyl 5-[4-(2,3-dihydro-1H-inden-2-yl)-1,4-diazepan-1-yl]-5-oxopentanoate

• ChemBase编号: 347312
• 分子式: C20H28N2O3
• 平均质量: 344.44792
• 单一同位素质量: 344.20999277
• SMILES: N1(C(=O)CCCC(=O)OC)CCN(C2Cc3c(C2)cccc3)CCC1
• Canonical SMILES: COC(=O)CCCC(=O)N1CCCN(CC1)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C20H28N2O3/c1-25-20(24)9-4-8-19(23)22-11-5-10-21(12-13-22)18-14-16-6-2-3-7-17(16)15-18/h2-3,6-7,18H,4-5,8-15H2,1H3
• InChIKey: HGSBBOUWASBDFJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 5-[4-(2,3-dihydro-1H-inden-2-yl)-1,4-diazepan-1-yl]-5-oxopentanoate
• IUPAC传统名: methyl 5-[4-(2,3-dihydro-1H-inden-2-yl)-1,4-diazepan-1-yl]-5-oxopentanoate
• 别名: methyl 5-[4-(2,3-dihydro-1H-inden-2-yl)-1,4-diazepan-1-yl]-5-oxopentanoate

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.1563115
• LogD (pH = 7.4): 0.5558622
• Log P: 1.8522584
• 摩尔折射率: 97.7856 cm^3
• 极化性: 37.99621 Å^3
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.76
• LOG S: -4.07
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 6