1-(2,3-dihydro-1H-inden-2-yl)-4-[1-(methoxymethyl)cyclobutanecarbonyl]-1,4-diazepane

• ChemBase编号: 768933
• 分子式: C21H30N2O2
• 平均质量: 342.4751
• 单一同位素质量: 342.23072821
• SMILES: C(=O)(C1(COC)CCC1)N1CCN(C2Cc3c(C2)cccc3)CCC1
• Canonical SMILES: COCC1(CCC1)C(=O)N1CCCN(CC1)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C21H30N2O2/c1-25-16-21(8-4-9-21)20(24)23-11-5-10-22(12-13-23)19-14-17-6-2-3-7-18(17)15-19/h2-3,6-7,19H,4-5,8-16H2,1H3
• InChIKey: DKPISCJWBNGPED-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2,3-dihydro-1H-inden-2-yl)-4-[1-(methoxymethyl)cyclobutanecarbonyl]-1,4-diazepane
• IUPAC传统名: 1-(2,3-dihydro-1H-inden-2-yl)-4-[1-(methoxymethyl)cyclobutanecarbonyl]-1,4-diazepane
• 别名: 1-(2,3-dihydro-1H-inden-2-yl)-4-{[1-(methoxymethyl)cyclobutyl]carbonyl}-1,4-diazepane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.30497584
• LogD (pH = 7.4): 1.4442915
• Log P: 2.5796676
• 摩尔折射率: 100.5493 cm^3
• 极化性: 39.03736 Å^3
• 极化表面积: 32.78 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: 0
• Log P: 2.85
• LOG S: -4.13
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 4