2-[2-({7-methyl-12-oxo-3,7,11-triazaspiro[5.6]dodecan-3-yl}methyl)phenoxy]acetic acid

• ChemBase编号: 600947
• 分子式: C19H27N3O4
• 平均质量: 361.43538
• 单一同位素质量: 361.20015636
• SMILES: C12(C(=O)NCCCN1C)CCN(Cc1c(OCC(=O)O)cccc1)CC2
• Canonical SMILES: OC(=O)COc1ccccc1CN1CCC2(CC1)N(C)CCCNC2=O
• InChI: InChI=1S/C19H27N3O4/c1-21-10-4-9-20-18(25)19(21)7-11-22(12-8-19)13-15-5-2-3-6-16(15)26-14-17(23)24/h2-3,5-6H,4,7-14H2,1H3,(H,20,25)(H,23,24)
• InChIKey: JHVMWUATZJIYMA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-({7-methyl-12-oxo-3,7,11-triazaspiro[5.6]dodecan-3-yl}methyl)phenoxy]acetic acid
• IUPAC传统名: 2-({7-methyl-12-oxo-3,7,11-triazaspiro[5.6]dodecan-3-yl}methyl)phenoxyacetic acid
• 别名: {2-[(7-methyl-12-oxo-3,7,11-triazaspiro[5.6]dodec-3-yl)methyl]phenoxy}acetic acid

理论计算性质

JChem

• Acid pKa: 3.5147934
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -3.3329713
• LogD (pH = 7.4): -2.50532
• Log P: -2.524173
• 摩尔折射率: 98.3393 cm^3
• 极化性: 38.27579 Å^3
• 极化表面积: 82.11 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: 6
• 质子供体: 2
• Log P: 0.35
• LOG S: -3.44
• 极化表面积: 82.11 Å^2
• 可自由旋转的化学键: 5