2-{9-[(dimethyl-1,2-oxazol-4-yl)methyl]-3-oxo-2,9-diazaspiro[5.5]undecan-2-yl}propanoic acid

• ChemBase编号: 620179
• 分子式: C18H27N3O4
• 平均质量: 349.42468
• 单一同位素质量: 349.20015636
• SMILES: N1(C(=O)CCC2(C1)CCN(Cc1c(onc1C)C)CC2)C(C(=O)O)C
• Canonical SMILES: OC(=O)C(N1CC2(CCN(CC2)Cc2c(C)noc2C)CCC1=O)C
• InChI: InChI=1S/C18H27N3O4/c1-12-15(14(3)25-19-12)10-20-8-6-18(7-9-20)5-4-16(22)21(11-18)13(2)17(23)24/h13H,4-11H2,1-3H3,(H,23,24)
• InChIKey: JRSJRRURLHEBAI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{9-[(dimethyl-1,2-oxazol-4-yl)methyl]-3-oxo-2,9-diazaspiro[5.5]undecan-2-yl}propanoic acid
• IUPAC传统名: 2-{9-[(dimethyl-1,2-oxazol-4-yl)methyl]-3-oxo-2,9-diazaspiro[5.5]undecan-2-yl}propanoic acid
• 别名: 2-{9-[(3,5-dimethylisoxazol-4-yl)methyl]-3-oxo-2,9-diazaspiro[5.5]undec-2-yl}propanoic acid

理论计算性质

JChem

• Acid pKa: 3.6469169
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.1914845
• LogD (pH = 7.4): -2.214833
• Log P: -2.1888719
• 摩尔折射率: 93.5245 cm^3
• 极化性: 35.62935 Å^3
• 极化表面积: 86.88 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: 6
• 质子供体: 1
• Log P: 0.72
• LOG S: -2.36
• 极化表面积: 86.88 Å^2
• 可自由旋转的化学键: 4