8-[2-(2,5,7-trimethyl-1H-indol-3-yl)acetyl]-1,3-dioxa-8-azaspiro[4.5]decan-2-one

• ChemBase编号: 437418
• 分子式: C20H24N2O4
• 平均质量: 356.41556
• 单一同位素质量: 356.17360726
• SMILES: c1(c2c([nH]c1C)c(cc(c2)C)C)CC(=O)N1CCC2(OC(=O)OC2)CC1
• Canonical SMILES: O=C1OCC2(O1)CCN(CC2)C(=O)Cc1c(C)[nH]c2c1cc(C)cc2C
• InChI: InChI=1S/C20H24N2O4/c1-12-8-13(2)18-16(9-12)15(14(3)21-18)10-17(23)22-6-4-20(5-7-22)11-25-19(24)26-20/h8-9,21H,4-7,10-11H2,1-3H3
• InChIKey: BASRIWHLAOYFGW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[2-(2,5,7-trimethyl-1H-indol-3-yl)acetyl]-1,3-dioxa-8-azaspiro[4.5]decan-2-one
• IUPAC传统名: 8-[2-(2,5,7-trimethyl-1H-indol-3-yl)acetyl]-1,3-dioxa-8-azaspiro[4.5]decan-2-one
• 别名: 8-[(2,5,7-trimethyl-1H-indol-3-yl)acetyl]-1,3-dioxa-8-azaspiro[4.5]decan-2-one

理论计算性质

JChem

• Acid pKa: 16.857046
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.7072895
• LogD (pH = 7.4): 2.7072897
• Log P: 2.7072897
• 摩尔折射率: 97.7198 cm^3
• 极化性: 38.59919 Å^3
• 极化表面积: 71.63 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: 4
• 质子供体: 1
• Log P: 2.48
• LOG S: -3.92
• 极化表面积: 71.63 Å^2
• 可自由旋转的化学键: 2