4-({1-methyl-10-oxo-1,4,9-triazaspiro[5.6]dodecan-4-yl}methyl)benzoic acid

• ChemBase编号: 479523
• 分子式: C18H25N3O3
• 平均质量: 331.4094
• 单一同位素质量: 331.18959168
• SMILES: C12(N(CCN(C1)Cc1ccc(C(=O)O)cc1)C)CCC(=O)NCC2
• Canonical SMILES: O=C1NCCC2(CC1)CN(CCN2C)Cc1ccc(cc1)C(=O)O
• InChI: InChI=1S/C18H25N3O3/c1-20-10-11-21(12-14-2-4-15(5-3-14)17(23)24)13-18(20)7-6-16(22)19-9-8-18/h2-5H,6-13H2,1H3,(H,19,22)(H,23,24)
• InChIKey: CSSKYMZLQZYAMD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-({1-methyl-10-oxo-1,4,9-triazaspiro[5.6]dodecan-4-yl}methyl)benzoic acid
• IUPAC传统名: 4-({1-methyl-10-oxo-1,4,9-triazaspiro[5.6]dodecan-4-yl}methyl)benzoic acid
• 别名: 4-[(1-methyl-10-oxo-1,4,9-triazaspiro[5.6]dodec-4-yl)methyl]benzoic acid

理论计算性质

JChem

• Acid pKa: 4.064518
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.0313575
• LogD (pH = 7.4): -2.023228
• Log P: -2.0201657
• 摩尔折射率: 92.6211 cm^3
• 极化性: 35.71553 Å^3
• 极化表面积: 72.88 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: 5
• 质子供体: 2
• Log P: -0.1
• LOG S: -2.84
• 极化表面积: 72.88 Å^2
• 可自由旋转的化学键: 3