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

• ChemBase编号: 406051
• 分子式: C17H25N3O3S
• 平均质量: 351.4637
• 单一同位素质量: 351.16166268
• SMILES: N1(C(=O)CCC2(N(CCN(C2)Cc2cscc2)C)CC1)CC(=O)O
• Canonical SMILES: OC(=O)CN1CCC2(CCC1=O)CN(CCN2C)Cc1ccsc1
• InChI: InChI=1S/C17H25N3O3S/c1-18-7-8-19(10-14-3-9-24-12-14)13-17(18)4-2-15(21)20(6-5-17)11-16(22)23/h3,9,12H,2,4-8,10-11,13H2,1H3,(H,22,23)
• InChIKey: WZZFOMQGFJAAGU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.0932837
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.2009878
• LogD (pH = 7.4): -2.2060149
• Log P: -2.1959996
• 摩尔折射率: 93.452 cm^3
• 极化性: 36.27254 Å^3
• 极化表面积: 64.09 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: 5
• 质子供体: 1
• Log P: 0.59
• LOG S: -2.27
• 极化表面积: 64.09 Å^2
• 可自由旋转的化学键: 4