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

• ChemBase编号: 512165
• 分子式: C17H27N3O4
• 平均质量: 337.41398
• 单一同位素质量: 337.20015636
• SMILES: N1(C(=O)C=C(C)C)CC2(N(CC1)C)CCN(C(=O)CC2)CC(=O)O
• Canonical SMILES: OC(=O)CN1CCC2(CCC1=O)CN(CCN2C)C(=O)C=C(C)C
• InChI: InChI=1S/C17H27N3O4/c1-13(2)10-15(22)20-9-8-18(3)17(12-20)5-4-14(21)19(7-6-17)11-16(23)24/h10H,4-9,11-12H2,1-3H3,(H,23,24)
• InChIKey: WPRVVFYYEABJFK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.621416
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.0789592
• LogD (pH = 7.4): -3.183055
• Log P: -3.0792854
• 摩尔折射率: 90.608 cm^3
• 极化性: 34.847313 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: 0.56
• LOG S: -2.14
• 极化表面积: 81.16 Å^2
• 可自由旋转的化学键: 3