3-[8-(dimethyl-1,3-oxazole-4-carbonyl)-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]propanoic acid

• ChemBase编号: 637448
• 分子式: C16H21N3O6
• 平均质量: 351.35444
• 单一同位素质量: 351.14303541
• SMILES: c1(nc(oc1C)C)C(=O)N1CCC2(OC(=O)N(C2)CCC(=O)O)CC1
• Canonical SMILES: OC(=O)CCN1CC2(OC1=O)CCN(CC2)C(=O)c1nc(oc1C)C
• InChI: InChI=1S/C16H21N3O6/c1-10-13(17-11(2)24-10)14(22)18-7-4-16(5-8-18)9-19(15(23)25-16)6-3-12(20)21/h3-9H2,1-2H3,(H,20,21)
• InChIKey: DINMMVAIAPSICB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[8-(dimethyl-1,3-oxazole-4-carbonyl)-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]propanoic acid
• IUPAC传统名: 3-[8-(dimethyl-1,3-oxazole-4-carbonyl)-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]propanoic acid
• 别名: 3-{8-[(2,5-dimethyl-1,3-oxazol-4-yl)carbonyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]dec-3-yl}propanoic acid

理论计算性质

JChem

• Acid pKa: 4.215646
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.0420547
• LogD (pH = 7.4): -3.7609143
• Log P: -0.7381626
• 摩尔折射率: 84.9081 cm^3
• 极化性: 32.31271 Å^3
• 极化表面积: 113.18 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: -1.47
• LOG S: -1.82
• 极化表面积: 113.18 Å^2
• 可自由旋转的化学键: 4