7-(2-methoxyethyl)-N-[(4-methoxyphenyl)methyl]-6-oxo-2,7-diazaspiro[4.5]decane-2-carboxamide

• ChemBase编号: 677863
• 分子式: C20H29N3O4
• 平均质量: 375.46196
• 单一同位素质量: 375.21580642
• SMILES: C12(C(=O)N(CCC2)CCOC)CN(C(=O)NCc2ccc(cc2)OC)CC1
• Canonical SMILES: COCCN1CCCC2(C1=O)CCN(C2)C(=O)NCc1ccc(cc1)OC
• InChI: InChI=1S/C20H29N3O4/c1-26-13-12-22-10-3-8-20(18(22)24)9-11-23(15-20)19(25)21-14-16-4-6-17(27-2)7-5-16/h4-7H,3,8-15H2,1-2H3,(H,21,25)
• InChIKey: LTDYWRPUDBNXON-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(2-methoxyethyl)-N-[(4-methoxyphenyl)methyl]-6-oxo-2,7-diazaspiro[4.5]decane-2-carboxamide
• IUPAC传统名: 7-(2-methoxyethyl)-N-[(4-methoxyphenyl)methyl]-6-oxo-2,7-diazaspiro[4.5]decane-2-carboxamide
• 别名: N-(4-methoxybenzyl)-7-(2-methoxyethyl)-6-oxo-2,7-diazaspiro[4.5]decane-2-carboxamide

理论计算性质

JChem

• 质子供体: 1
• LogD (pH = 5.5): 0.7789294
• LogD (pH = 7.4): 0.7789297
• Log P: 0.7789297
• 摩尔折射率: 102.5649 cm^3
• 极化性: 39.59783 Å^3
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 6
• Acid pKa: 14.908868
• 质子受体: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子供体: 1
• Log P: 1.24
• LOG S: -3.0
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 4