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

• ChemBase编号: 577678
• 分子式: C19H26ClN3O3
• 平均质量: 379.88104
• 单一同位素质量: 379.16626939
• SMILES: N1(C(=O)CCC2(N(CCN(C2)Cc2ccc(Cl)cc2)C)CC1)CC(=O)O
• Canonical SMILES: OC(=O)CN1CCC2(CCC1=O)CN(CCN2C)Cc1ccc(cc1)Cl
• InChI: InChI=1S/C19H26ClN3O3/c1-21-10-11-22(12-15-2-4-16(20)5-3-15)14-19(21)7-6-17(24)23(9-8-19)13-18(25)26/h2-5H,6-14H2,1H3,(H,25,26)
• InChIKey: KEAIXXQTBUGYFX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[(4-chlorophenyl)methyl]-1-methyl-10-oxo-1,4,9-triazaspiro[5.6]dodecan-9-yl}acetic acid
• IUPAC传统名: {4-[(4-chlorophenyl)methyl]-1-methyl-10-oxo-1,4,9-triazaspiro[5.6]dodecan-9-yl}acetic acid
• 别名: [4-(4-chlorobenzyl)-1-methyl-10-oxo-1,4,9-triazaspiro[5.6]dodec-9-yl]acetic acid

理论计算性质

JChem

• Acid pKa: 3.7744443
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.3762748
• LogD (pH = 7.4): -1.3822788
• Log P: -1.3719499
• 摩尔折射率: 101.151 cm^3
• 极化性: 39.472076 Å^3
• 极化表面积: 64.09 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.51
• LOG S: -3.26
• 极化表面积: 64.09 Å^2
• 可自由旋转的化学键: 4