methyl 5-[(2-{2-methyl-3-oxo-2,8-diazaspiro[4.5]decan-8-yl}acetamido)methyl]furan-2-carboxylate

• ChemBase编号: 682051
• 分子式: C18H25N3O5
• 平均质量: 363.4082
• 单一同位素质量: 363.17942092
• SMILES: N1(C(=O)CC2(C1)CCN(CC(=O)NCc1oc(C(=O)OC)cc1)CC2)C
• Canonical SMILES: COC(=O)c1ccc(o1)CNC(=O)CN1CCC2(CC1)CC(=O)N(C2)C
• InChI: InChI=1S/C18H25N3O5/c1-20-12-18(9-16(20)23)5-7-21(8-6-18)11-15(22)19-10-13-3-4-14(26-13)17(24)25-2/h3-4H,5-12H2,1-2H3,(H,19,22)
• InChIKey: GVXHXDOJPHGHBA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 5-[(2-{2-methyl-3-oxo-2,8-diazaspiro[4.5]decan-8-yl}acetamido)methyl]furan-2-carboxylate
• IUPAC传统名: methyl 5-[(2-{2-methyl-3-oxo-2,8-diazaspiro[4.5]decan-8-yl}acetamido)methyl]furan-2-carboxylate
• 别名: methyl 5-({[(2-methyl-3-oxo-2,8-diazaspiro[4.5]dec-8-yl)acetyl]amino}methyl)-2-furoate

理论计算性质

JChem

• Acid pKa: 13.057517
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.3841333
• LogD (pH = 7.4): -0.9474509
• Log P: -0.76694125
• 摩尔折射率: 94.259 cm^3
• 极化性: 36.296215 Å^3
• 极化表面积: 92.09 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -0.03
• LOG S: -3.13
• 极化表面积: 92.09 Å^2
• 可自由旋转的化学键: 6