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

• ChemBase编号: 468519
• 分子式: C17H24N4O4S
• 平均质量: 380.46186
• 单一同位素质量: 380.15182627
• SMILES: c1(nc(sc1)C)C(=O)N1CC2(N(CC1)C)CCN(C(=O)CC2)CC(=O)O
• Canonical SMILES: OC(=O)CN1CCC2(CCC1=O)CN(CCN2C)C(=O)c1csc(n1)C
• InChI: InChI=1S/C17H24N4O4S/c1-12-18-13(10-26-12)16(25)21-8-7-19(2)17(11-21)4-3-14(22)20(6-5-17)9-15(23)24/h10H,3-9,11H2,1-2H3,(H,23,24)
• InChIKey: NVCKAJHCNPISMK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 极化表面积: 94.05 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 6
• 质子供体: 1
• Log P: -0.77
• LOG S: -2.63

JChem

• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 3.4663887
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -3.4327307
• LogD (pH = 7.4): -3.6624024
• Log P: -3.4367826
• 摩尔折射率: 95.9524 cm^3
• 极化性: 36.753094 Å^3
• 极化表面积: 94.05 Å^2