2-{1-methyl-4-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-10-oxo-1,4,9-triazaspiro[5.6]dodecan-9-yl}acetic acid

• ChemBase编号: 684302
• 分子式: C16H25N5O4
• 平均质量: 351.4008
• 单一同位素质量: 351.19065431
• SMILES: c1(nnc(o1)C)CN1CC2(N(CC1)C)CCN(C(=O)CC2)CC(=O)O
• Canonical SMILES: OC(=O)CN1CCC2(CCC1=O)CN(CCN2C)Cc1nnc(o1)C
• InChI: InChI=1S/C16H25N5O4/c1-12-17-18-13(25-12)9-20-8-7-19(2)16(11-20)4-3-14(22)21(6-5-16)10-15(23)24/h3-11H2,1-2H3,(H,23,24)
• InChIKey: FMFQWEUZHZQBCM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-methyl-4-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-10-oxo-1,4,9-triazaspiro[5.6]dodecan-9-yl}acetic acid
• IUPAC传统名: {1-methyl-4-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-10-oxo-1,4,9-triazaspiro[5.6]dodecan-9-yl}acetic acid
• 别名: {1-methyl-4-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-10-oxo-1,4,9-triazaspiro[5.6]dodec-9-yl}acetic acid

理论计算性质

JChem

• Acid pKa: 3.5179234
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -4.798232
• LogD (pH = 7.4): -4.833683
• Log P: -4.796816
• 摩尔折射率: 91.0395 cm^3
• 极化性: 34.57597 Å^3
• 极化表面积: 103.01 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: 8
• 质子供体: 1
• Log P: -0.58
• LOG S: -2.58
• 极化表面积: 103.01 Å^2
• 可自由旋转的化学键: 4