2-{8-[2-(benzyloxy)acetyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl}acetic acid

• ChemBase编号: 832421
• 分子式: C18H22N2O6
• 平均质量: 362.37708
• 单一同位素质量: 362.14778643
• SMILES: C1(=O)N(CC2(O1)CCN(C(=O)COCc1ccccc1)CC2)CC(=O)O
• Canonical SMILES: O=C(N1CCC2(CC1)CN(C(=O)O2)CC(=O)O)COCc1ccccc1
• InChI: InChI=1S/C18H22N2O6/c21-15(12-25-11-14-4-2-1-3-5-14)19-8-6-18(7-9-19)13-20(10-16(22)23)17(24)26-18/h1-5H,6-13H2,(H,22,23)
• InChIKey: TVFGHACHRVMAAA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{8-[2-(benzyloxy)acetyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl}acetic acid
• IUPAC传统名: {8-[2-(benzyloxy)acetyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl}acetic acid
• 别名: {8-[(benzyloxy)acetyl]-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: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.890932
• LogD (pH = 7.4): -3.2951663
• Log P: 0.07063406
• 摩尔折射率: 90.6764 cm^3
• 极化性: 35.398216 Å^3
• 极化表面积: 96.38 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.83
• LOG S: -3.4
• 极化表面积: 96.38 Å^2
• 可自由旋转的化学键: 6