7-[(2,3-dimethoxyphenyl)methyl]-6-oxo-N-(propan-2-yl)-2,7-diazaspiro[4.5]decane-2-carboxamide

• ChemBase编号: 621207
• 分子式: C21H31N3O4
• 平均质量: 389.48854
• 单一同位素质量: 389.23145649
• SMILES: C12(C(=O)N(Cc3c(c(OC)ccc3)OC)CCC2)CN(C(=O)NC(C)C)CC1
• Canonical SMILES: COc1c(cccc1OC)CN1CCCC2(C1=O)CCN(C2)C(=O)NC(C)C
• InChI: InChI=1S/C21H31N3O4/c1-15(2)22-20(26)24-12-10-21(14-24)9-6-11-23(19(21)25)13-16-7-5-8-17(27-3)18(16)28-4/h5,7-8,15H,6,9-14H2,1-4H3,(H,22,26)
• InChIKey: VRLGLWWXLSOJST-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-[(2,3-dimethoxyphenyl)methyl]-6-oxo-N-(propan-2-yl)-2,7-diazaspiro[4.5]decane-2-carboxamide
• IUPAC传统名: 7-[(2,3-dimethoxyphenyl)methyl]-N-isopropyl-6-oxo-2,7-diazaspiro[4.5]decane-2-carboxamide
• 别名: 7-(2,3-dimethoxybenzyl)-N-isopropyl-6-oxo-2,7-diazaspiro[4.5]decane-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.909583
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4416165
• LogD (pH = 7.4): 1.4416169
• Log P: 1.4416169
• 摩尔折射率: 107.152 cm^3
• 极化性: 41.419395 Å^3
• 极化表面积: 71.11 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: 4
• 质子供体: 1
• Log P: 1.66
• LOG S: -4.31
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 2