1-{7-[(2,3-dimethoxyphenyl)methyl]-2,7-diazaspiro[4.5]decan-2-yl}pent-4-en-1-one

• ChemBase编号: 491112
• 分子式: C22H32N2O3
• 平均质量: 372.50108
• 单一同位素质量: 372.24129289
• SMILES: N1(C(=O)CCC=C)CC2(CN(Cc3c(c(OC)ccc3)OC)CCC2)CC1
• Canonical SMILES: C=CCCC(=O)N1CCC2(C1)CCCN(C2)Cc1cccc(c1OC)OC
• InChI: InChI=1S/C22H32N2O3/c1-4-5-10-20(25)24-14-12-22(17-24)11-7-13-23(16-22)15-18-8-6-9-19(26-2)21(18)27-3/h4,6,8-9H,1,5,7,10-17H2,2-3H3
• InChIKey: YVHOZIWCSZLHAH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{7-[(2,3-dimethoxyphenyl)methyl]-2,7-diazaspiro[4.5]decan-2-yl}pent-4-en-1-one
• IUPAC传统名: 1-{7-[(2,3-dimethoxyphenyl)methyl]-2,7-diazaspiro[4.5]decan-2-yl}pent-4-en-1-one
• 别名: 7-(2,3-dimethoxybenzyl)-2-(4-pentenoyl)-2,7-diazaspiro[4.5]decane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.11915947
• LogD (pH = 7.4): 1.8899927
• Log P: 2.6596618
• 摩尔折射率: 108.4529 cm^3
• 极化性: 42.17976 Å^3
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.55
• LOG S: -2.57
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 5