4-{[1-methyl-10-oxo-9-(prop-2-en-1-yl)-1,4,9-triazaspiro[5.6]dodecan-4-yl]methyl}benzoic acid

• ChemBase编号: 687380
• 分子式: C21H29N3O3
• 平均质量: 371.47326
• 单一同位素质量: 371.2208918
• SMILES: C12(N(CCN(C1)Cc1ccc(C(=O)O)cc1)C)CCN(C(=O)CC2)CC=C
• Canonical SMILES: C=CCN1CCC2(CCC1=O)CN(CCN2C)Cc1ccc(cc1)C(=O)O
• InChI: InChI=1S/C21H29N3O3/c1-3-11-24-12-10-21(9-8-19(24)25)16-23(14-13-22(21)2)15-17-4-6-18(7-5-17)20(26)27/h3-7H,1,8-16H2,2H3,(H,26,27)
• InChIKey: NEBMXBUBANOFGF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[1-methyl-10-oxo-9-(prop-2-en-1-yl)-1,4,9-triazaspiro[5.6]dodecan-4-yl]methyl}benzoic acid
• IUPAC传统名: 4-{[1-methyl-10-oxo-9-(prop-2-en-1-yl)-1,4,9-triazaspiro[5.6]dodecan-4-yl]methyl}benzoic acid
• 别名: 4-[(9-allyl-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: 3.0127063
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.0744224
• LogD (pH = 7.4): -1.0703423
• Log P: -1.0655043
• 摩尔折射率: 106.6805 cm^3
• 极化性: 40.99206 Å^3
• 极化表面积: 64.09 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.78
• LOG S: -3.43
• 极化表面积: 64.09 Å^2
• 可自由旋转的化学键: 5