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

• ChemBase编号: 575649
• 分子式: C18H24ClN3O3
• 平均质量: 365.85446
• 单一同位素质量: 365.15061932
• SMILES: N1(C(=O)OCc2c(Cl)cccc2)CC2(N(CC1)C)CCC(=O)NCC2
• Canonical SMILES: O=C1NCCC2(CC1)CN(CCN2C)C(=O)OCc1ccccc1Cl
• InChI: InChI=1S/C18H24ClN3O3/c1-21-10-11-22(13-18(21)7-6-16(23)20-9-8-18)17(24)25-12-14-4-2-3-5-15(14)19/h2-5H,6-13H2,1H3,(H,20,23)
• InChIKey: YRDMQHQVBWGREY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 极化性: 37.509502 Å^3
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 14.298483
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.8225687
• LogD (pH = 7.4): 0.9192044
• Log P: 1.5043536
• 摩尔折射率: 96.0645 cm^3

Provided by Chembridge

• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 4
• 质子供体: 1
• Log P: 1.46
• LOG S: -3.11