N-(3-ethylphenyl)-1-methyl-10-oxo-9-(prop-2-en-1-yl)-1,4,9-triazaspiro[5.6]dodecane-4-carboxamide

• ChemBase编号: 754873
• 分子式: C22H32N4O2
• 平均质量: 384.51508
• 单一同位素质量: 384.25252628
• SMILES: C(=O)(N1CC2(N(CC1)C)CCN(C(=O)CC2)CC=C)Nc1cc(ccc1)CC
• Canonical SMILES: C=CCN1CCC2(CCC1=O)CN(CCN2C)C(=O)Nc1cccc(c1)CC
• InChI: InChI=1S/C22H32N4O2/c1-4-12-25-13-11-22(10-9-20(25)27)17-26(15-14-24(22)3)21(28)23-19-8-6-7-18(5-2)16-19/h4,6-8,16H,1,5,9-15,17H2,2-3H3,(H,23,28)
• InChIKey: LUHVBUUZWFXDSS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-ethylphenyl)-1-methyl-10-oxo-9-(prop-2-en-1-yl)-1,4,9-triazaspiro[5.6]dodecane-4-carboxamide
• IUPAC传统名: N-(3-ethylphenyl)-1-methyl-10-oxo-9-(prop-2-en-1-yl)-1,4,9-triazaspiro[5.6]dodecane-4-carboxamide
• 别名: 9-allyl-N-(3-ethylphenyl)-1-methyl-10-oxo-1,4,9-triazaspiro[5.6]dodecane-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.40125
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.15435189
• LogD (pH = 7.4): 1.8714393
• Log P: 2.3771596
• 摩尔折射率: 113.8569 cm^3
• 极化性: 43.083035 Å^3
• 极化表面积: 55.89 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: 1
• Log P: 2.97
• LOG S: -4.54
• 极化表面积: 55.89 Å^2
• 可自由旋转的化学键: 4