N-(furan-2-ylmethyl)-9-(2-methoxyethyl)-1-methyl-10-oxo-1,4,9-triazaspiro[5.6]dodecane-4-carboxamide

• ChemBase编号: 595698
• 分子式: C19H30N4O4
• 平均质量: 378.4659
• 单一同位素质量: 378.22670546
• SMILES: N1(C(=O)NCc2occc2)CC2(N(CC1)C)CCN(C(=O)CC2)CCOC
• Canonical SMILES: COCCN1CCC2(CCC1=O)CN(CCN2C)C(=O)NCc1ccco1
• InChI: InChI=1S/C19H30N4O4/c1-21-9-10-23(18(25)20-14-16-4-3-12-27-16)15-19(21)6-5-17(24)22(8-7-19)11-13-26-2/h3-4,12H,5-11,13-15H2,1-2H3,(H,20,25)
• InChIKey: XUKNZIYSTIPFPM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(furan-2-ylmethyl)-9-(2-methoxyethyl)-1-methyl-10-oxo-1,4,9-triazaspiro[5.6]dodecane-4-carboxamide
• IUPAC传统名: N-(furan-2-ylmethyl)-9-(2-methoxyethyl)-1-methyl-10-oxo-1,4,9-triazaspiro[5.6]dodecane-4-carboxamide
• 别名: N-(2-furylmethyl)-9-(2-methoxyethyl)-1-methyl-10-oxo-1,4,9-triazaspiro[5.6]dodecane-4-carboxamide

理论计算性质

JChem

• Acid pKa: 14.66082
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.793332
• LogD (pH = 7.4): -1.0821676
• Log P: -0.59190446
• 摩尔折射率: 101.5406 cm^3
• 极化性: 39.18103 Å^3
• 极化表面积: 78.26 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: 5
• 质子供体: 1
• Log P: 0.67
• LOG S: -2.53
• 极化表面积: 78.26 Å^2
• 可自由旋转的化学键: 5