N-[4-(furan-2-ylmethoxy)phenyl]-7-methyl-6-oxo-2,7-diazaspiro[4.5]decane-2-carboxamide

• ChemBase编号: 755136
• 分子式: C21H25N3O4
• 平均质量: 383.4409
• 单一同位素质量: 383.1845063
• SMILES: C12(C(=O)N(CCC2)C)CN(C(=O)Nc2ccc(OCc3occc3)cc2)CC1
• Canonical SMILES: O=C(N1CCC2(C1)CCCN(C2=O)C)Nc1ccc(cc1)OCc1ccco1
• InChI: InChI=1S/C21H25N3O4/c1-23-11-3-9-21(19(23)25)10-12-24(15-21)20(26)22-16-5-7-17(8-6-16)28-14-18-4-2-13-27-18/h2,4-8,13H,3,9-12,14-15H2,1H3,(H,22,26)
• InChIKey: IUSJAFWDXHQYHX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[4-(furan-2-ylmethoxy)phenyl]-7-methyl-6-oxo-2,7-diazaspiro[4.5]decane-2-carboxamide
• IUPAC传统名: N-[4-(furan-2-ylmethoxy)phenyl]-7-methyl-6-oxo-2,7-diazaspiro[4.5]decane-2-carboxamide
• 别名: N-[4-(2-furylmethoxy)phenyl]-7-methyl-6-oxo-2,7-diazaspiro[4.5]decane-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.007789
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.9037201
• LogD (pH = 7.4): 1.9037203
• Log P: 1.9037203
• 摩尔折射率: 105.4707 cm^3
• 极化性: 39.8293 Å^3
• 极化表面积: 75.02 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: 4
• 质子供体: 1
• Log P: 1.64
• LOG S: -3.4
• 极化表面积: 75.02 Å^2
• 可自由旋转的化学键: 4