2-(4-{[5-(hydroxymethyl)furan-2-yl]methyl}-1-methyl-10-oxo-1,4,9-triazaspiro[5.6]dodecan-9-yl)acetic acid

• ChemBase编号: 350509
• 分子式: C18H27N3O5
• 平均质量: 365.42408
• 单一同位素质量: 365.19507098
• SMILES: N1(C(=O)CCC2(N(CCN(C2)Cc2oc(cc2)CO)C)CC1)CC(=O)O
• Canonical SMILES: OCc1ccc(o1)CN1CCN(C2(C1)CCC(=O)N(CC2)CC(=O)O)C
• InChI: InChI=1S/C18H27N3O5/c1-19-8-9-20(10-14-2-3-15(12-22)26-14)13-18(19)5-4-16(23)21(7-6-18)11-17(24)25/h2-3,22H,4-13H2,1H3,(H,24,25)
• InChIKey: UYHUVZDWLMRBMR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{[5-(hydroxymethyl)furan-2-yl]methyl}-1-methyl-10-oxo-1,4,9-triazaspiro[5.6]dodecan-9-yl)acetic acid
• IUPAC传统名: (4-{[5-(hydroxymethyl)furan-2-yl]methyl}-1-methyl-10-oxo-1,4,9-triazaspiro[5.6]dodecan-9-yl)acetic acid
• 别名: (4-{[5-(hydroxymethyl)-2-furyl]methyl}-1-methyl-10-oxo-1,4,9-triazaspiro[5.6]dodec-9-yl)acetic acid

理论计算性质

JChem

• Acid pKa: 3.681998
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -3.7655265
• LogD (pH = 7.4): -3.7839122
• Log P: -3.7623715
• 摩尔折射率: 95.4305 cm^3
• 极化性: 36.97997 Å^3
• 极化表面积: 97.46 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: -1.11
• LOG S: -2.23
• 极化表面积: 97.46 Å^2
• 可自由旋转的化学键: 5