8-[(2,2-dimethyl-2,3-dihydro-1-benzofuran-5-yl)methyl]-1,3-dioxa-8-azaspiro[4.5]decan-2-one

• ChemBase编号: 643029
• 分子式: C18H23NO4
• 平均质量: 317.37952
• 单一同位素质量: 317.16270822
• SMILES: C1(=O)OC2(CCN(Cc3cc4c(OC(C4)(C)C)cc3)CC2)CO1
• Canonical SMILES: O=C1OCC2(O1)CCN(CC2)Cc1ccc2c(c1)CC(O2)(C)C
• InChI: InChI=1S/C18H23NO4/c1-17(2)10-14-9-13(3-4-15(14)22-17)11-19-7-5-18(6-8-19)12-21-16(20)23-18/h3-4,9H,5-8,10-12H2,1-2H3
• InChIKey: SHWHMUMPUMBSQD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[(2,2-dimethyl-2,3-dihydro-1-benzofuran-5-yl)methyl]-1,3-dioxa-8-azaspiro[4.5]decan-2-one
• IUPAC传统名: 8-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methyl]-1,3-dioxa-8-azaspiro[4.5]decan-2-one
• 别名: 8-[(2,2-dimethyl-2,3-dihydro-1-benzofuran-5-yl)methyl]-1,3-dioxa-8-azaspiro[4.5]decan-2-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.19658205
• LogD (pH = 7.4): 1.5643476
• Log P: 2.6247315
• 摩尔折射率: 85.8505 cm^3
• 极化性: 33.82842 Å^3
• 极化表面积: 48.0 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.44
• LOG S: -2.59
• 极化表面积: 48.0 Å^2
• 可自由旋转的化学键: 2