2-{1-methyl-4-[(2E)-2-methyl-3-phenylprop-2-en-1-yl]-10-oxo-1,4,9-triazaspiro[5.6]dodecan-9-yl}acetic acid

• ChemBase编号: 406729
• 分子式: C22H31N3O3
• 平均质量: 385.49984
• 单一同位素质量: 385.23654187
• SMILES: N1(C(=O)CCC2(N(CCN(C2)C/C(=C/c2ccccc2)/C)C)CC1)CC(=O)O
• Canonical SMILES: OC(=O)CN1CCC2(CCC1=O)CN(CCN2C)C/C(=C/c1ccccc1)/C
• InChI: InChI=1S/C22H31N3O3/c1-18(14-19-6-4-3-5-7-19)15-24-13-12-23(2)22(17-24)9-8-20(26)25(11-10-22)16-21(27)28/h3-7,14H,8-13,15-17H2,1-2H3,(H,27,28)/b18-14+
• InChIKey: BSBXSKZYUBCISN-NBVRZTHBSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-methyl-4-[(2E)-2-methyl-3-phenylprop-2-en-1-yl]-10-oxo-1,4,9-triazaspiro[5.6]dodecan-9-yl}acetic acid
• IUPAC传统名: {1-methyl-4-[(2E)-2-methyl-3-phenylprop-2-en-1-yl]-10-oxo-1,4,9-triazaspiro[5.6]dodecan-9-yl}acetic acid
• 别名: {1-methyl-4-[(2E)-2-methyl-3-phenylprop-2-en-1-yl]-10-oxo-1,4,9-triazaspiro[5.6]dodec-9-yl}acetic acid

理论计算性质

JChem

• Acid pKa: 3.2511473
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.1305081
• LogD (pH = 7.4): -1.1297516
• Log P: -1.1239967
• 摩尔折射率: 110.9468 cm^3
• 极化性: 42.939163 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: 2.16
• LOG S: -3.85
• 极化表面积: 64.09 Å^2
• 可自由旋转的化学键: 5