1-methyl-10-oxo-N-(2-phenylethyl)-1,4,9-triazaspiro[5.6]dodecane-4-carboxamide

• ChemBase编号: 854972
• 分子式: C19H28N4O2
• 平均质量: 344.45122
• 单一同位素质量: 344.22122616
• SMILES: N1(C(=O)NCCc2ccccc2)CC2(N(CC1)C)CCC(=O)NCC2
• Canonical SMILES: O=C1NCCC2(CC1)CN(CCN2C)C(=O)NCCc1ccccc1
• InChI: InChI=1S/C19H28N4O2/c1-22-13-14-23(15-19(22)9-7-17(24)20-12-10-19)18(25)21-11-8-16-5-3-2-4-6-16/h2-6H,7-15H2,1H3,(H,20,24)(H,21,25)
• InChIKey: DTMARDKJCGRIFZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-10-oxo-N-(2-phenylethyl)-1,4,9-triazaspiro[5.6]dodecane-4-carboxamide
• IUPAC传统名: 1-methyl-10-oxo-N-(2-phenylethyl)-1,4,9-triazaspiro[5.6]dodecane-4-carboxamide
• 别名: 1-methyl-10-oxo-N-(2-phenylethyl)-1,4,9-triazaspiro[5.6]dodecane-4-carboxamide

理论计算性质

JChem

• Acid pKa: 14.613185
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.9802955
• LogD (pH = 7.4): -0.21948516
• Log P: 0.4598095
• 摩尔折射率: 97.9645 cm^3
• 极化性: 37.891037 Å^3
• 极化表面积: 64.68 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: 2
• Log P: 1.18
• LOG S: -2.72
• 极化表面积: 64.68 Å^2
• 可自由旋转的化学键: 3