2-[2-oxo-8-(4,5,6,7-tetrahydro-2-benzothiophene-1-carbonyl)-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]acetic acid

• ChemBase编号: 757702
• 分子式: C18H22N2O5S
• 平均质量: 378.44268
• 单一同位素质量: 378.12494281
• SMILES: c1(C(=O)N2CCC3(OC(=O)N(C3)CC(=O)O)CC2)scc2c1CCCC2
• Canonical SMILES: OC(=O)CN1CC2(OC1=O)CCN(CC2)C(=O)c1scc2c1CCCC2
• InChI: InChI=1S/C18H22N2O5S/c21-14(22)9-20-11-18(25-17(20)24)5-7-19(8-6-18)16(23)15-13-4-2-1-3-12(13)10-26-15/h10H,1-9,11H2,(H,21,22)
• InChIKey: LDJJTMIFSZWQKV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-oxo-8-(4,5,6,7-tetrahydro-2-benzothiophene-1-carbonyl)-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]acetic acid
• IUPAC传统名: [2-oxo-8-(4,5,6,7-tetrahydro-2-benzothiophene-1-carbonyl)-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]acetic acid
• 别名: [2-oxo-8-(4,5,6,7-tetrahydro-2-benzothien-1-ylcarbonyl)-1-oxa-3,8-diazaspiro[4.5]dec-3-yl]acetic acid

理论计算性质

Provided by Chembridge

• 极化表面积: 87.15 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 5
• 质子供体: 1
• Log P: 2.49
• LOG S: -4.09

JChem

• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 3.4410396
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.3086924
• LogD (pH = 7.4): -1.6525798
• Log P: 1.7395926
• 摩尔折射率: 94.653 cm^3
• 极化性: 36.00679 Å^3
• 极化表面积: 87.15 Å^2