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

• ChemBase编号: 439889
• 分子式: C18H25ClN4O2
• 平均质量: 364.8697
• 单一同位素质量: 364.16660374
• SMILES: N1(C(=O)NCc2ccc(Cl)cc2)CC2(N(CC1)C)CCC(=O)NCC2
• Canonical SMILES: O=C1NCCC2(CC1)CN(CCN2C)C(=O)NCc1ccc(cc1)Cl
• InChI: InChI=1S/C18H25ClN4O2/c1-22-10-11-23(13-18(22)7-6-16(24)20-9-8-18)17(25)21-12-14-2-4-15(19)5-3-14/h2-5H,6-13H2,1H3,(H,20,24)(H,21,25)
• InChIKey: GCFGUGYQJXYVEK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.209322
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.6649119
• LogD (pH = 7.4): 0.09589835
• Log P: 0.775193
• 摩尔折射率: 98.0143 cm^3
• 极化性: 37.935658 Å^3
• 极化表面积: 64.68 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: 2
• Log P: 1.04
• LOG S: -2.75
• 极化表面积: 64.68 Å^2
• 可自由旋转的化学键: 2