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

• ChemBase编号: 544689
• 分子式: C20H29N3O4
• 平均质量: 375.46196
• 单一同位素质量: 375.21580642
• SMILES: C12(C(=O)N(Cc3c(c(OC)ccc3)OC)CCC2)CN(C(=O)NCC)CC1
• Canonical SMILES: CCNC(=O)N1CCC2(C1)CCCN(C2=O)Cc1cccc(c1OC)OC
• InChI: InChI=1S/C20H29N3O4/c1-4-21-19(25)23-12-10-20(14-23)9-6-11-22(18(20)24)13-15-7-5-8-16(26-2)17(15)27-3/h5,7-8H,4,6,9-14H2,1-3H3,(H,21,25)
• InChIKey: AWTQDAFZFTUPRQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.959216
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0250416
• LogD (pH = 7.4): 1.0250419
• Log P: 1.0250419
• 摩尔折射率: 102.7332 cm^3
• 极化性: 39.583366 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: 1.43
• LOG S: -3.96
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 2