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

• ChemBase编号: 641068
• 分子式: C17H27N3O4
• 平均质量: 337.41398
• 单一同位素质量: 337.20015636
• SMILES: N1(C(=O)C2CCC2)CC2(N(CC1)C)CCN(C(=O)CC2)CC(=O)O
• Canonical SMILES: OC(=O)CN1CCC2(CCC1=O)CN(CCN2C)C(=O)C1CCC1
• InChI: InChI=1S/C17H27N3O4/c1-18-9-10-20(16(24)13-3-2-4-13)12-17(18)6-5-14(21)19(8-7-17)11-15(22)23/h13H,2-12H2,1H3,(H,22,23)
• InChIKey: BKNMAEOTKQKVEG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.5852597
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.2378812
• LogD (pH = 7.4): -3.372083
• Log P: -3.2396765
• 摩尔折射率: 88.005 cm^3
• 极化性: 34.379814 Å^3
• 极化表面积: 81.16 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.54
• LOG S: -2.12
• 极化表面积: 81.16 Å^2
• 可自由旋转的化学键: 3