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

• ChemBase编号: 745540
• 分子式: C22H28N2O3
• 平均质量: 368.46932
• 单一同位素质量: 368.20999277
• SMILES: C12(C(=O)N(CCC2)C)CN(C(=O)Cc2c3c(oc2)c(c(cc3C)C)C)CC1
• Canonical SMILES: O=C(N1CCC2(C1)CCCN(C2=O)C)Cc1coc2c1c(C)cc(c2C)C
• InChI: InChI=1S/C22H28N2O3/c1-14-10-15(2)19-17(12-27-20(19)16(14)3)11-18(25)24-9-7-22(13-24)6-5-8-23(4)21(22)26/h10,12H,5-9,11,13H2,1-4H3
• InChIKey: MEOQZFCQFPWXGH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.9027
• LogD (pH = 7.4): 2.9027002
• Log P: 2.9027002
• 摩尔折射率: 105.5588 cm^3
• 极化性: 41.207226 Å^3
• 极化表面积: 53.76 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: 3
• 质子供体: 0
• Log P: 3.34
• LOG S: -4.74
• 极化表面积: 53.76 Å^2
• 可自由旋转的化学键: 2