4-[(3-hydroxy-4-methoxyphenyl)methyl]-1-methyl-9-(prop-2-en-1-yl)-1,4,9-triazaspiro[5.6]dodecan-10-one

• ChemBase编号: 501438
• 分子式: C21H31N3O3
• 平均质量: 373.48914
• 单一同位素质量: 373.23654187
• SMILES: C12(N(CCN(C1)Cc1cc(c(cc1)OC)O)C)CCN(C(=O)CC2)CC=C
• Canonical SMILES: C=CCN1CCC2(CCC1=O)CN(CCN2C)Cc1ccc(c(c1)O)OC
• InChI: InChI=1S/C21H31N3O3/c1-4-10-24-11-9-21(8-7-20(24)26)16-23(13-12-22(21)2)15-17-5-6-19(27-3)18(25)14-17/h4-6,14,25H,1,7-13,15-16H2,2-3H3
• InChIKey: ZHAJCYUZZKUYQB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(3-hydroxy-4-methoxyphenyl)methyl]-1-methyl-9-(prop-2-en-1-yl)-1,4,9-triazaspiro[5.6]dodecan-10-one
• IUPAC传统名: 4-[(3-hydroxy-4-methoxyphenyl)methyl]-1-methyl-9-(prop-2-en-1-yl)-1,4,9-triazaspiro[5.6]dodecan-10-one
• 别名: 9-allyl-4-(3-hydroxy-4-methoxybenzyl)-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one

理论计算性质

JChem

• Acid pKa: 9.892945
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.5607297
• LogD (pH = 7.4): 0.102033444
• Log P: 1.2662529
• 摩尔折射率: 107.8684 cm^3
• 极化性: 41.79193 Å^3
• 极化表面积: 56.25 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: 5
• 质子供体: 1
• Log P: 1.08
• LOG S: -2.85
• 极化表面积: 56.25 Å^2
• 可自由旋转的化学键: 5