N-benzyl-7,7-dimethyl-2-oxo-1,8-dioxaspiro[4.5]decane-4-carboxamide

• ChemBase编号: 203634
• 分子式: C18H23NO4
• 平均质量: 317.37952
• 单一同位素质量: 317.16270822
• SMILES: C12(C(C(=O)NCc3ccccc3)CC(=O)O1)CC(OCC2)(C)C
• Canonical SMILES: O=C1CC(C2(O1)CCOC(C2)(C)C)C(=O)NCc1ccccc1
• InChI: InChI=1S/C18H23NO4/c1-17(2)12-18(8-9-22-17)14(10-15(20)23-18)16(21)19-11-13-6-4-3-5-7-13/h3-7,14H,8-12H2,1-2H3,(H,19,21)
• InChIKey: WKYZUPXREABRLY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-benzyl-7,7-dimethyl-2-oxo-1,8-dioxaspiro[4.5]decane-4-carboxamide
• IUPAC传统名: N-benzyl-7,7-dimethyl-2-oxo-1,8-dioxaspiro[4.5]decane-4-carboxamide

登记号

• PubChem SID: 164259544
• PubChem CID: 3245648

理论计算性质

• Acid pKa: 15.41769
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.2515163
• LogD (pH = 7.4): 1.2515163
• Log P: 1.2515163
• 摩尔折射率: 85.1476 cm^3
• 极化性: 33.64694 Å^3
• 极化表面积: 64.63 Å^2
• 可自由旋转的化学键: 3
• 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