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

• ChemBase编号: 387388
• 分子式: C18H27N3O4
• 平均质量: 349.42468
• 单一同位素质量: 349.20015636
• SMILES: N1(C(=O)CCC2(N(CCN(C2)Cc2oc(cc2)C)C)CC1)CC(=O)O
• Canonical SMILES: OC(=O)CN1CCC2(CCC1=O)CN(CCN2C)Cc1ccc(o1)C
• InChI: InChI=1S/C18H27N3O4/c1-14-3-4-15(25-14)11-20-10-9-19(2)18(13-20)6-5-16(22)21(8-7-18)12-17(23)24/h3-4H,5-13H2,1-2H3,(H,23,24)
• InChIKey: MXNCCVBIQWHPNF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 2.978943
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.7198942
• LogD (pH = 7.4): -2.732491
• Log P: -2.7159655
• 摩尔折射率: 93.8868 cm^3
• 极化性: 36.25393 Å^3
• 极化表面积: 77.23 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: 0.54
• LOG S: -2.21
• 极化表面积: 77.23 Å^2
• 可自由旋转的化学键: 4