2-{9-[(5-methylthiophen-2-yl)methyl]-3-oxo-2,9-diazaspiro[5.5]undecan-2-yl}acetic acid

• ChemBase编号: 554224
• 分子式: C17H24N2O3S
• 平均质量: 336.44906
• 单一同位素质量: 336.15076364
• SMILES: N1(C(=O)CCC2(C1)CCN(Cc1sc(cc1)C)CC2)CC(=O)O
• Canonical SMILES: OC(=O)CN1CC2(CCN(CC2)Cc2ccc(s2)C)CCC1=O
• InChI: InChI=1S/C17H24N2O3S/c1-13-2-3-14(23-13)10-18-8-6-17(7-9-18)5-4-15(20)19(12-17)11-16(21)22/h2-3H,4-12H2,1H3,(H,21,22)
• InChIKey: XYWIKOYALMEWDH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.686244
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.8998617
• LogD (pH = 7.4): -0.89954066
• Log P: -0.89626014
• 摩尔折射率: 89.7936 cm^3
• 极化性: 34.667923 Å^3
• 极化表面积: 60.85 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: 4
• 质子供体: 1
• Log P: 1.73
• LOG S: -3.13
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 4