7-methyl-3-[3-(prop-2-en-1-yloxy)benzoyl]-3,7,11-triazaspiro[5.6]dodecan-12-one

• ChemBase编号: 450970
• 分子式: C20H27N3O3
• 平均质量: 357.44668
• 单一同位素质量: 357.20524174
• SMILES: C12(C(=O)NCCCN1C)CCN(C(=O)c1cc(OCC=C)ccc1)CC2
• Canonical SMILES: C=CCOc1cccc(c1)C(=O)N1CCC2(CC1)N(C)CCCNC2=O
• InChI: InChI=1S/C20H27N3O3/c1-3-14-26-17-7-4-6-16(15-17)18(24)23-12-8-20(9-13-23)19(25)21-10-5-11-22(20)2/h3-4,6-7,15H,1,5,8-14H2,2H3,(H,21,25)
• InChIKey: CHDFVKBNYJDPKK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-methyl-3-[3-(prop-2-en-1-yloxy)benzoyl]-3,7,11-triazaspiro[5.6]dodecan-12-one
• IUPAC传统名: 7-methyl-3-[3-(prop-2-en-1-yloxy)benzoyl]-3,7,11-triazaspiro[5.6]dodecan-12-one
• 别名: 3-[3-(allyloxy)benzoyl]-7-methyl-3,7,11-triazaspiro[5.6]dodecan-12-one

理论计算性质

JChem

• Acid pKa: 13.807211
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.3221108
• LogD (pH = 7.4): 0.39006796
• Log P: 0.88292164
• 摩尔折射率: 101.7465 cm^3
• 极化性: 38.815723 Å^3
• 极化表面积: 61.88 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: 1
• Log P: 1.28
• LOG S: -2.9
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 4