7-[2-(4,6,7-trimethyl-1-benzofuran-3-yl)acetyl]-1-oxa-3,7-diazaspiro[4.5]decan-2-one

• ChemBase编号: 719932
• 分子式: C20H24N2O4
• 平均质量: 356.41556
• 单一同位素质量: 356.17360726
• SMILES: c12c(c(co1)CC(=O)N1CC3(OC(=O)NC3)CCC1)c(cc(c2C)C)C
• Canonical SMILES: O=C1NCC2(O1)CCCN(C2)C(=O)Cc1coc2c1c(C)cc(c2C)C
• InChI: InChI=1S/C20H24N2O4/c1-12-7-13(2)17-15(9-25-18(17)14(12)3)8-16(23)22-6-4-5-20(11-22)10-21-19(24)26-20/h7,9H,4-6,8,10-11H2,1-3H3,(H,21,24)
• InChIKey: AAOYDZHJMKIKAH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-[2-(4,6,7-trimethyl-1-benzofuran-3-yl)acetyl]-1-oxa-3,7-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 7-[2-(4,6,7-trimethyl-1-benzofuran-3-yl)acetyl]-1-oxa-3,7-diazaspiro[4.5]decan-2-one
• 别名: 7-[(4,6,7-trimethyl-1-benzofuran-3-yl)acetyl]-1-oxa-3,7-diazaspiro[4.5]decan-2-one

理论计算性质

JChem

• Acid pKa: 12.6701565
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.8097534
• LogD (pH = 7.4): 2.8097513
• Log P: 2.8097534
• 摩尔折射率: 97.0949 cm^3
• 极化性: 38.22283 Å^3
• 极化表面积: 71.78 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: 3.41
• LOG S: -4.71
• 极化表面积: 71.78 Å^2
• 可自由旋转的化学键: 2