2-[9-(5-methylthiophene-2-carbonyl)-3-oxo-2,9-diazaspiro[5.5]undecan-2-yl]acetic acid

• ChemBase编号: 473101
• 分子式: C17H22N2O4S
• 平均质量: 350.43258
• 单一同位素质量: 350.13002819
• SMILES: c1(C(=O)N2CCC3(CN(C(=O)CC3)CC(=O)O)CC2)sc(cc1)C
• Canonical SMILES: OC(=O)CN1CC2(CCN(CC2)C(=O)c2ccc(s2)C)CCC1=O
• InChI: InChI=1S/C17H22N2O4S/c1-12-2-3-13(24-12)16(23)18-8-6-17(7-9-18)5-4-14(20)19(11-17)10-15(21)22/h2-3H,4-11H2,1H3,(H,21,22)
• InChIKey: WGBXTYSCISYXTF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[9-(5-methylthiophene-2-carbonyl)-3-oxo-2,9-diazaspiro[5.5]undecan-2-yl]acetic acid
• IUPAC传统名: [9-(5-methylthiophene-2-carbonyl)-3-oxo-2,9-diazaspiro[5.5]undecan-2-yl]acetic acid
• 别名: {9-[(5-methyl-2-thienyl)carbonyl]-3-oxo-2,9-diazaspiro[5.5]undec-2-yl}acetic acid

理论计算性质

JChem

• Acid pKa: 3.7136533
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.59311557
• LogD (pH = 7.4): -2.1074169
• Log P: 1.192507
• 摩尔折射率: 90.1227 cm^3
• 极化性: 34.227978 Å^3
• 极化表面积: 77.92 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: 4
• 质子供体: 1
• Log P: 1.05
• LOG S: -2.65
• 极化表面积: 77.92 Å^2
• 可自由旋转的化学键: 3