2-[3-(3-oxo-3,4-dihydro-2H-1,4-benzoxazin-4-yl)propanoyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid

• ChemBase编号: 555387
• 分子式: C20H25N3O5
• 平均质量: 387.4296
• 单一同位素质量: 387.17942092
• SMILES: N1(C(C(=O)O)CC2(C1)CCNCC2)C(=O)CCN1C(=O)COc2c1cccc2
• Canonical SMILES: OC(=O)C1CC2(CN1C(=O)CCN1C(=O)COc3c1cccc3)CCNCC2
• InChI: InChI=1S/C20H25N3O5/c24-17(5-10-22-14-3-1-2-4-16(14)28-12-18(22)25)23-13-20(6-8-21-9-7-20)11-15(23)19(26)27/h1-4,15,21H,5-13H2,(H,26,27)
• InChIKey: SCLJJDRYKFXZQZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3-(3-oxo-3,4-dihydro-2H-1,4-benzoxazin-4-yl)propanoyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• IUPAC传统名: 2-[3-(3-oxo-2H-1,4-benzoxazin-4-yl)propanoyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• 别名: 2-[3-(3-oxo-2,3-dihydro-4H-1,4-benzoxazin-4-yl)propanoyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.283389
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.800808
• LogD (pH = 7.4): -2.7995784
• Log P: -2.7990563
• 摩尔折射率: 99.8114 cm^3
• 极化性: 39.114582 Å^3
• 极化表面积: 99.18 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: 6
• 质子供体: 2
• Log P: 0.54
• LOG S: -2.49
• 极化表面积: 99.18 Å^2
• 可自由旋转的化学键: 4