2-(but-3-en-1-yl)-7-[(2,3-dimethoxyphenyl)methyl]-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 644739
• 分子式: C21H30N2O3
• 平均质量: 358.4745
• 单一同位素质量: 358.22564283
• SMILES: C12(C(=O)N(Cc3c(c(OC)ccc3)OC)CCC2)CN(CC1)CCC=C
• Canonical SMILES: C=CCCN1CCC2(C1)CCCN(C2=O)Cc1cccc(c1OC)OC
• InChI: InChI=1S/C21H30N2O3/c1-4-5-12-22-14-11-21(16-22)10-7-13-23(20(21)24)15-17-8-6-9-18(25-2)19(17)26-3/h4,6,8-9H,1,5,7,10-16H2,2-3H3
• InChIKey: BWLQRZNITSZBHW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(but-3-en-1-yl)-7-[(2,3-dimethoxyphenyl)methyl]-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 2-(but-3-en-1-yl)-7-[(2,3-dimethoxyphenyl)methyl]-2,7-diazaspiro[4.5]decan-6-one
• 别名: 2-(3-buten-1-yl)-7-(2,3-dimethoxybenzyl)-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): -0.9083302
• LogD (pH = 7.4): -0.22174367
• Log P: 2.57112
• 摩尔折射率: 104.0577 cm^3
• 极化性: 40.33727 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: 3.53
• LOG S: -4.83
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 7