2-[8-(oxane-4-carbonyl)-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]acetic acid

• ChemBase编号: 679850
• 分子式: C15H22N2O6
• 平均质量: 326.34498
• 单一同位素质量: 326.14778643
• SMILES: C1(=O)N(CC2(O1)CCN(C(=O)C1CCOCC1)CC2)CC(=O)O
• Canonical SMILES: OC(=O)CN1CC2(OC1=O)CCN(CC2)C(=O)C1CCOCC1
• InChI: InChI=1S/C15H22N2O6/c18-12(19)9-17-10-15(23-14(17)21)3-5-16(6-4-15)13(20)11-1-7-22-8-2-11/h11H,1-10H2,(H,18,19)
• InChIKey: TZVBPBVNWOCYEI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[8-(oxane-4-carbonyl)-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]acetic acid
• IUPAC传统名: [8-(oxane-4-carbonyl)-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]acetic acid
• 别名: [2-oxo-8-(tetrahydro-2H-pyran-4-ylcarbonyl)-1-oxa-3,8-diazaspiro[4.5]dec-3-yl]acetic acid

理论计算性质

JChem

• Acid pKa: 3.5313597
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.0202785
• LogD (pH = 7.4): -4.424512
• Log P: -1.0587118
• 摩尔折射率: 78.3611 cm^3
• 极化性: 30.69024 Å^3
• 极化表面积: 96.38 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: 6
• 质子供体: 1
• Log P: -0.06
• LOG S: -2.84
• 极化表面积: 96.38 Å^2
• 可自由旋转的化学键: 3