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

• ChemBase编号: 639037
• 分子式: C15H23N5O3S
• 平均质量: 353.43982
• 单一同位素质量: 353.15216062
• SMILES: c1(sc(nn1)C)N1CC2(N(CC1)C)CCN(C(=O)CC2)CC(=O)O
• Canonical SMILES: OC(=O)CN1CCC2(CCC1=O)CN(CCN2C)c1nnc(s1)C
• InChI: InChI=1S/C15H23N5O3S/c1-11-16-17-14(24-11)20-8-7-18(2)15(10-20)4-3-12(21)19(6-5-15)9-13(22)23/h3-10H2,1-2H3,(H,22,23)
• InChIKey: HBUWWQPMSXHOTI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.8994448
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -3.2032022
• LogD (pH = 7.4): -3.3331954
• Log P: -3.2018292
• 摩尔折射率: 91.4773 cm^3
• 极化性: 34.167793 Å^3
• 极化表面积: 89.87 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: 6
• 质子供体: 1
• Log P: -0.21
• LOG S: -2.91
• 极化表面积: 89.87 Å^2
• 可自由旋转的化学键: 3