2-ethyl-8-[3-(4-methyl-1,4-diazepan-1-yl)propanoyl]-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 546101
• 分子式: C20H36N4O2
• 平均质量: 364.52544
• 单一同位素质量: 364.28382641
• SMILES: N1(C(=O)CCC2(C1)CN(C(=O)CCN1CCN(CCC1)C)CCC2)CC
• Canonical SMILES: CCN1CC2(CCCN(C2)C(=O)CCN2CCCN(CC2)C)CCC1=O
• InChI: InChI=1S/C20H36N4O2/c1-3-23-16-20(9-6-18(23)25)8-4-12-24(17-20)19(26)7-13-22-11-5-10-21(2)14-15-22/h3-17H2,1-2H3
• InChIKey: NPPARKOGIMAHBC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethyl-8-[3-(4-methyl-1,4-diazepan-1-yl)propanoyl]-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-ethyl-8-[3-(4-methyl-1,4-diazepan-1-yl)propanoyl]-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 2-ethyl-8-[3-(4-methyl-1,4-diazepan-1-yl)propanoyl]-2,8-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -3.8419068
• LogD (pH = 7.4): -2.3101537
• Log P: -0.1500869
• 摩尔折射率: 105.0599 cm^3
• 极化性: 40.849953 Å^3
• 极化表面积: 47.1 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: 4
• 质子供体: 0
• Log P: 0.87
• LOG S: -2.6
• 极化表面积: 47.1 Å^2
• 可自由旋转的化学键: 4