2-[8-(2,3-dihydro-1-benzothiophene-2-carbonyl)-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]acetic acid

• ChemBase编号: 336324
• 分子式: C18H20N2O5S
• 平均质量: 376.4268
• 单一同位素质量: 376.10929275
• SMILES: C1(=O)N(CC2(O1)CCN(C(=O)C1Sc3c(C1)cccc3)CC2)CC(=O)O
• Canonical SMILES: OC(=O)CN1CC2(OC1=O)CCN(CC2)C(=O)C1Cc2c(S1)cccc2
• InChI: InChI=1S/C18H20N2O5S/c21-15(22)10-20-11-18(25-17(20)24)5-7-19(8-6-18)16(23)14-9-12-3-1-2-4-13(12)26-14/h1-4,14H,5-11H2,(H,21,22)
• InChIKey: LVCPIQLENVNGGZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[8-(2,3-dihydro-1-benzothiophene-2-carbonyl)-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]acetic acid
• IUPAC传统名: [8-(2,3-dihydro-1-benzothiophene-2-carbonyl)-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]acetic acid
• 别名: [8-(2,3-dihydro-1-benzothien-2-ylcarbonyl)-2-oxo-1-oxa-3,8-diazaspiro[4.5]dec-3-yl]acetic acid

理论计算性质

JChem

• Acid pKa: 3.5312974
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.1979806
• LogD (pH = 7.4): -2.602215
• Log P: 0.7635854
• 摩尔折射率: 95.0707 cm^3
• 极化性: 37.00192 Å^3
• 极化表面积: 87.15 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: 5
• 质子供体: 1
• Log P: 1.93
• LOG S: -3.59
• 极化表面积: 87.15 Å^2
• 可自由旋转的化学键: 3