2-{9-[(3-methyl-1,2-oxazol-5-yl)methyl]-3-oxo-2,9-diazaspiro[5.5]undecan-2-yl}propanoic acid

• ChemBase编号: 453138
• 分子式: C17H25N3O4
• 平均质量: 335.3981
• 单一同位素质量: 335.1845063
• SMILES: N1(C(=O)CCC2(C1)CCN(Cc1onc(c1)C)CC2)C(C(=O)O)C
• Canonical SMILES: OC(=O)C(N1CC2(CCN(CC2)Cc2onc(c2)C)CCC1=O)C
• InChI: InChI=1S/C17H25N3O4/c1-12-9-14(24-18-12)10-19-7-5-17(6-8-19)4-3-15(21)20(11-17)13(2)16(22)23/h9,13H,3-8,10-11H2,1-2H3,(H,22,23)
• InChIKey: AQAANKMSCGLFBJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.586943
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.467688
• LogD (pH = 7.4): -2.5234892
• Log P: -2.4665177
• 摩尔折射率: 88.2523 cm^3
• 极化性: 33.87397 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: 0.26
• LOG S: -3.18
• 极化表面积: 86.88 Å^2
• 可自由旋转的化学键: 4