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

• ChemBase编号: 583271
• 分子式: C21H30N4O2
• 平均质量: 370.4885
• 单一同位素质量: 370.23687622
• SMILES: C(=O)(N1CC2(N(CC1)C)CCN(C(=O)CC2)CC=C)N(c1ccccc1)C
• Canonical SMILES: C=CCN1CCC2(CCC1=O)CN(CCN2C)C(=O)N(c1ccccc1)C
• InChI: InChI=1S/C21H30N4O2/c1-4-13-24-14-12-21(11-10-19(24)26)17-25(16-15-22(21)2)20(27)23(3)18-8-6-5-7-9-18/h4-9H,1,10-17H2,2-3H3
• InChIKey: IZKKENYTPAZEIS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.8714985
• LogD (pH = 7.4): 0.8257118
• Log P: 1.2832355
• 摩尔折射率: 107.3306 cm^3
• 极化性: 41.318592 Å^3
• 极化表面积: 47.1 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.83
• LOG S: -4.32
• 极化表面积: 47.1 Å^2
• 可自由旋转的化学键: 3