4-[4-methoxy-3-(prop-2-en-1-yl)benzoyl]-1,9-dimethyl-1,4,9-triazaspiro[5.5]undecane

• ChemBase编号: 541592
• 分子式: C21H31N3O2
• 平均质量: 357.48974
• 单一同位素质量: 357.24162725
• SMILES: N1(C(=O)c2cc(c(cc2)OC)CC=C)CC2(N(CC1)C)CCN(CC2)C
• Canonical SMILES: C=CCc1cc(ccc1OC)C(=O)N1CCN(C2(C1)CCN(CC2)C)C
• InChI: InChI=1S/C21H31N3O2/c1-5-6-17-15-18(7-8-19(17)26-4)20(25)24-14-13-23(3)21(16-24)9-11-22(2)12-10-21/h5,7-8,15H,1,6,9-14,16H2,2-4H3
• InChIKey: ZYKZMMNKMUVLES-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-methoxy-3-(prop-2-en-1-yl)benzoyl]-1,9-dimethyl-1,4,9-triazaspiro[5.5]undecane
• IUPAC传统名: 4-[4-methoxy-3-(prop-2-en-1-yl)benzoyl]-1,9-dimethyl-1,4,9-triazaspiro[5.5]undecane
• 别名: 4-(3-allyl-4-methoxybenzoyl)-1,9-dimethyl-1,4,9-triazaspiro[5.5]undecane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.8113025
• LogD (pH = 7.4): 0.41019076
• Log P: 2.0098321
• 摩尔折射率: 107.0711 cm^3
• 极化性: 40.972095 Å^3
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.84
• LOG S: -4.23
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 4