2-(2-oxo-8-{2H,3H-thieno[3,4-b][1,4]dioxine-5-carbonyl}-1-oxa-3,8-diazaspiro[4.5]decan-3-yl)acetic acid

• ChemBase编号: 426438
• 分子式: C16H18N2O7S
• 平均质量: 382.38832
• 单一同位素质量: 382.08347193
• SMILES: c1(c2c(cs1)OCCO2)C(=O)N1CCC2(OC(=O)N(C2)CC(=O)O)CC1
• Canonical SMILES: O=C(c1scc2c1OCCO2)N1CCC2(CC1)CN(C(=O)O2)CC(=O)O
• InChI: InChI=1S/C16H18N2O7S/c19-11(20)7-18-9-16(25-15(18)22)1-3-17(4-2-16)14(21)13-12-10(8-26-13)23-5-6-24-12/h8H,1-7,9H2,(H,19,20)
• InChIKey: XXVIVOUEBMXFSY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-oxo-8-{2H,3H-thieno[3,4-b][1,4]dioxine-5-carbonyl}-1-oxa-3,8-diazaspiro[4.5]decan-3-yl)acetic acid
• IUPAC传统名: (2-oxo-8-{2H,3H-thieno[3,4-b][1,4]dioxine-5-carbonyl}-1-oxa-3,8-diazaspiro[4.5]decan-3-yl)acetic acid
• 别名: [8-(2,3-dihydrothieno[3,4-b][1,4]dioxin-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: 3.3929248
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.293868
• LogD (pH = 7.4): -3.6042225
• Log P: -0.19952919
• 摩尔折射率: 88.1282 cm^3
• 极化性: 34.006035 Å^3
• 极化表面积: 105.61 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: 7
• 质子供体: 1
• Log P: 1.48
• LOG S: -3.25
• 极化表面积: 105.61 Å^2
• 可自由旋转的化学键: 3