2-{2,2-dimethyl-3-[(2-methyl-1,3-dioxolan-2-yl)methyl]cyclopropyl}acetamide

• ChemBase编号: 181999
• 分子式: C12H21NO3
• 平均质量: 227.30004
• 单一同位素质量: 227.15214354
• SMILES: C1(C(C1CC(=O)N)CC1(OCCO1)C)(C)C
• Canonical SMILES: NC(=O)CC1C(C1(C)C)CC1(C)OCCO1
• InChI: InChI=1S/C12H21NO3/c1-11(2)8(6-10(13)14)9(11)7-12(3)15-4-5-16-12/h8-9H,4-7H2,1-3H3,(H2,13,14)
• InChIKey: RBMKLNUHIGZRHT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{2,2-dimethyl-3-[(2-methyl-1,3-dioxolan-2-yl)methyl]cyclopropyl}acetamide
• IUPAC传统名: 2-{2,2-dimethyl-3-[(2-methyl-1,3-dioxolan-2-yl)methyl]cyclopropyl}acetamide

登记号

• PubChem SID: 164237909
• PubChem CID: 3639917

理论计算性质

• Acid pKa: 16.467072
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.5899482
• LogD (pH = 7.4): 0.5899501
• Log P: 0.58995014
• 摩尔折射率: 60.2377 cm^3
• 极化性: 23.992323 Å^3
• 极化表面积: 61.55 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds