7-[(2,3-dimethoxyphenyl)methyl]-2-(furan-3-carbonyl)-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 556635
• 分子式: C22H26N2O5
• 平均质量: 398.45224
• 单一同位素质量: 398.18417194
• SMILES: C12(C(=O)N(Cc3c(c(OC)ccc3)OC)CCC2)CN(C(=O)c2cocc2)CC1
• Canonical SMILES: COc1c(cccc1OC)CN1CCCC2(C1=O)CCN(C2)C(=O)c1cocc1
• InChI: InChI=1S/C22H26N2O5/c1-27-18-6-3-5-16(19(18)28-2)13-23-10-4-8-22(21(23)26)9-11-24(15-22)20(25)17-7-12-29-14-17/h3,5-7,12,14H,4,8-11,13,15H2,1-2H3
• InChIKey: UBHRMJMJHSISLT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-[(2,3-dimethoxyphenyl)methyl]-2-(furan-3-carbonyl)-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 7-[(2,3-dimethoxyphenyl)methyl]-2-(furan-3-carbonyl)-2,7-diazaspiro[4.5]decan-6-one
• 别名: 7-(2,3-dimethoxybenzyl)-2-(3-furoyl)-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.7725232
• LogD (pH = 7.4): 1.7725234
• Log P: 1.7725234
• 摩尔折射率: 107.5951 cm^3
• 极化性: 41.02591 Å^3
• 极化表面积: 72.22 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: 0
• Log P: 1.18
• LOG S: -2.76
• 极化表面积: 72.22 Å^2
• 可自由旋转的化学键: 3