2-[8-(1-benzothiophene-5-carbonyl)-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]acetic acid

• ChemBase编号: 648666
• 分子式: C18H18N2O5S
• 平均质量: 374.41092
• 单一同位素质量: 374.09364269
• SMILES: C1(=O)N(CC2(O1)CCN(C(=O)c1cc3c(scc3)cc1)CC2)CC(=O)O
• Canonical SMILES: OC(=O)CN1CC2(OC1=O)CCN(CC2)C(=O)c1ccc2c(c1)ccs2
• InChI: InChI=1S/C18H18N2O5S/c21-15(22)10-20-11-18(25-17(20)24)4-6-19(7-5-18)16(23)13-1-2-14-12(9-13)3-8-26-14/h1-3,8-9H,4-7,10-11H2,(H,21,22)
• InChIKey: HNGNTIRTMRBKTI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[8-(1-benzothiophene-5-carbonyl)-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]acetic acid
• IUPAC传统名: [8-(1-benzothiophene-5-carbonyl)-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]acetic acid
• 别名: [8-(1-benzothien-5-ylcarbonyl)-2-oxo-1-oxa-3,8-diazaspiro[4.5]dec-3-yl]acetic acid

理论计算性质

JChem

• Acid pKa: 3.4984207
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.7427245
• LogD (pH = 7.4): -2.1253788
• Log P: 1.2504817
• 摩尔折射率: 93.621 cm^3
• 极化性: 36.932644 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: 2.65
• LOG S: -4.19
• 极化表面积: 87.15 Å^2
• 可自由旋转的化学键: 3