methyl 3-butanoyl-4-(heptylamino)-6,6-dimethyl-2-oxocyclohex-3-ene-1-carboxylate

• ChemBase编号: 183727
• 分子式: C21H35NO4
• 平均质量: 365.5069
• 单一同位素质量: 365.25660861
• SMILES: C1(=C(CC(C(C1=O)C(=O)OC)(C)C)NCCCCCCC)C(=O)CCC
• Canonical SMILES: CCCC(=O)C1=C(NCCCCCCC)CC(C(C1=O)C(=O)OC)(C)C
• InChI: InChI=1S/C21H35NO4/c1-6-8-9-10-11-13-22-15-14-21(3,4)18(20(25)26-5)19(24)17(15)16(23)12-7-2/h18,22H,6-14H2,1-5H3
• InChIKey: PBBGNTOZCRYZCV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-butanoyl-4-(heptylamino)-6,6-dimethyl-2-oxocyclohex-3-ene-1-carboxylate
• IUPAC传统名: methyl 3-butanoyl-4-(heptylamino)-6,6-dimethyl-2-oxocyclohex-3-ene-1-carboxylate

登记号

• PubChem SID: 164239637
• PubChem CID: 2834804

理论计算性质

• Acid pKa: 9.376768
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.8751106
• LogD (pH = 7.4): 4.870692
• Log P: 4.64188
• 摩尔折射率: 104.4335 cm^3
• 极化性: 40.4856 Å^3
• 极化表面积: 72.47 Å^2
• 可自由旋转的化学键: 12
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Rare Derivatives of Natural Compounds