N,N-diethyl-7-[(2-ethylpyrimidin-4-yl)methyl]-2,7-diazaspiro[4.5]decane-2-carboxamide

• ChemBase编号: 637607
• 分子式: C20H33N5O
• 平均质量: 359.50892
• 单一同位素质量: 359.2685107
• SMILES: N1(C(=O)N(CC)CC)CC2(CN(Cc3nc(ncc3)CC)CCC2)CC1
• Canonical SMILES: CCc1nccc(n1)CN1CCCC2(C1)CCN(C2)C(=O)N(CC)CC
• InChI: InChI=1S/C20H33N5O/c1-4-18-21-11-8-17(22-18)14-23-12-7-9-20(15-23)10-13-25(16-20)19(26)24(5-2)6-3/h8,11H,4-7,9-10,12-16H2,1-3H3
• InChIKey: QDIRLNODJZANDI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-diethyl-7-[(2-ethylpyrimidin-4-yl)methyl]-2,7-diazaspiro[4.5]decane-2-carboxamide
• IUPAC传统名: N,N-diethyl-7-[(2-ethylpyrimidin-4-yl)methyl]-2,7-diazaspiro[4.5]decane-2-carboxamide
• 别名: N,N-diethyl-7-[(2-ethylpyrimidin-4-yl)methyl]-2,7-diazaspiro[4.5]decane-2-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.41599795
• LogD (pH = 7.4): 1.8846934
• Log P: 2.082732
• 摩尔折射率: 105.0142 cm^3
• 极化性: 40.336864 Å^3
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.7
• LOG S: -3.27
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 5