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

• ChemBase编号: 390557
• 分子式: C19H28N4O3
• 平均质量: 360.45062
• 单一同位素质量: 360.21614078
• SMILES: N1(C(=O)NCc2ccc(cc2)OC)CC2(N(CC1)C)CCC(=O)NCC2
• Canonical SMILES: COc1ccc(cc1)CNC(=O)N1CCN(C2(C1)CCNC(=O)CC2)C
• InChI: InChI=1S/C19H28N4O3/c1-22-11-12-23(14-19(22)8-7-17(24)20-10-9-19)18(25)21-13-15-3-5-16(26-2)6-4-15/h3-6H,7-14H2,1-2H3,(H,20,24)(H,21,25)
• InChIKey: NZRNHHVDWDHSMB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 摩尔折射率: 99.6727 cm^3
• 极化性: 38.577038 Å^3
• 极化表面积: 73.91 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 14.427617
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.4266279
• LogD (pH = 7.4): -0.66581756
• Log P: 0.013477047

Provided by Chembridge

• 极化表面积: 73.91 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 4
• 质子供体: 2
• Log P: 0.36
• LOG S: -2.14