7-[(2,3-dimethoxyphenyl)methyl]-6-oxo-N-(prop-2-en-1-yl)-2,7-diazaspiro[4.5]decane-2-carboxamide

• ChemBase编号: 575820
• 分子式: C21H29N3O4
• 平均质量: 387.47266
• 单一同位素质量: 387.21580642
• SMILES: C12(C(=O)N(Cc3c(c(OC)ccc3)OC)CCC2)CN(C(=O)NCC=C)CC1
• Canonical SMILES: C=CCNC(=O)N1CCC2(C1)CCCN(C2=O)Cc1cccc(c1OC)OC
• InChI: InChI=1S/C21H29N3O4/c1-4-11-22-20(26)24-13-10-21(15-24)9-6-12-23(19(21)25)14-16-7-5-8-17(27-2)18(16)28-3/h4-5,7-8H,1,6,9-15H2,2-3H3,(H,22,26)
• InChIKey: JBJAHJABMJVPLT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-[(2,3-dimethoxyphenyl)methyl]-6-oxo-N-(prop-2-en-1-yl)-2,7-diazaspiro[4.5]decane-2-carboxamide
• IUPAC传统名: 7-[(2,3-dimethoxyphenyl)methyl]-6-oxo-N-(prop-2-en-1-yl)-2,7-diazaspiro[4.5]decane-2-carboxamide
• 别名: N-allyl-7-(2,3-dimethoxybenzyl)-6-oxo-2,7-diazaspiro[4.5]decane-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.828727
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3994834
• LogD (pH = 7.4): 1.3994838
• Log P: 1.3994838
• 摩尔折射率: 107.1473 cm^3
• 极化性: 41.17448 Å^3
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.6
• LOG S: -4.16
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 4