9-ethyl-N,1-dimethyl-10-oxo-N-phenyl-1,4,9-triazaspiro[5.6]dodecane-4-carboxamide

• ChemBase编号: 728889
• 分子式: C20H30N4O2
• 平均质量: 358.4778
• 单一同位素质量: 358.23687622
• SMILES: C(=O)(N1CC2(N(CC1)C)CCN(C(=O)CC2)CC)N(c1ccccc1)C
• Canonical SMILES: CCN1CCC2(CCC1=O)CN(CCN2C)C(=O)N(c1ccccc1)C
• InChI: InChI=1S/C20H30N4O2/c1-4-23-13-12-20(11-10-18(23)25)16-24(15-14-21(20)2)19(26)22(3)17-8-6-5-7-9-17/h5-9H,4,10-16H2,1-3H3
• InChIKey: YYKPQVUOBOOGLK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-ethyl-N,1-dimethyl-10-oxo-N-phenyl-1,4,9-triazaspiro[5.6]dodecane-4-carboxamide
• IUPAC传统名: 9-ethyl-N,1-dimethyl-10-oxo-N-phenyl-1,4,9-triazaspiro[5.6]dodecane-4-carboxamide
• 别名: 9-ethyl-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): -1.217883
• LogD (pH = 7.4): 0.47026873
• Log P: 0.90879375
• 摩尔折射率: 102.9165 cm^3
• 极化性: 39.71909 Å^3
• 极化表面积: 47.1 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.53
• LOG S: -3.97
• 极化表面积: 47.1 Å^2
• 可自由旋转的化学键: 2