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

• ChemBase编号: 774408
• 分子式: C17H26N4O4
• 平均质量: 350.41274
• 单一同位素质量: 350.19540533
• SMILES: N1(C(=O)CCC2(N(CCN(C2)Cc2nc(oc2)C)C)CC1)CC(=O)O
• Canonical SMILES: OC(=O)CN1CCC2(CCC1=O)CN(CCN2C)Cc1coc(n1)C
• InChI: InChI=1S/C17H26N4O4/c1-13-18-14(11-25-13)9-20-8-7-19(2)17(12-20)4-3-15(22)21(6-5-17)10-16(23)24/h11H,3-10,12H2,1-2H3,(H,23,24)
• InChIKey: XFAHHQWUSNTCKA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.6052117
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -3.8306563
• LogD (pH = 7.4): -3.8541825
• Log P: -3.8283308
• 摩尔折射率: 90.9741 cm^3
• 极化性: 35.402573 Å^3
• 极化表面积: 90.12 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: 7
• 质子供体: 1
• Log P: -1.13
• LOG S: -2.1
• 极化表面积: 90.12 Å^2
• 可自由旋转的化学键: 4