9-[2-(4,6,7-trimethyl-1-benzofuran-3-yl)acetyl]-1,4,9-triazaspiro[5.5]undecan-5-one

• ChemBase编号: 422404
• 分子式: C21H27N3O3
• 平均质量: 369.45738
• 单一同位素质量: 369.20524174
• SMILES: c12c(c(co1)CC(=O)N1CCC3(C(=O)NCCN3)CC1)c(cc(c2C)C)C
• Canonical SMILES: O=C(N1CCC2(CC1)NCCNC2=O)Cc1coc2c1c(C)cc(c2C)C
• InChI: InChI=1S/C21H27N3O3/c1-13-10-14(2)18-16(12-27-19(18)15(13)3)11-17(25)24-8-4-21(5-9-24)20(26)22-6-7-23-21/h10,12,23H,4-9,11H2,1-3H3,(H,22,26)
• InChIKey: VSUHAFBSNMHJRA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-[2-(4,6,7-trimethyl-1-benzofuran-3-yl)acetyl]-1,4,9-triazaspiro[5.5]undecan-5-one
• IUPAC传统名: 9-[2-(4,6,7-trimethyl-1-benzofuran-3-yl)acetyl]-1,4,9-triazaspiro[5.5]undecan-5-one
• 别名: 9-[(4,6,7-trimethyl-1-benzofuran-3-yl)acetyl]-1,4,9-triazaspiro[5.5]undecan-5-one

理论计算性质

JChem

• Acid pKa: 13.876935
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.14602801
• LogD (pH = 7.4): 1.3353202
• Log P: 1.5458883
• 摩尔折射率: 103.9766 cm^3
• 极化性: 40.89214 Å^3
• 极化表面积: 74.58 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: 2
• Log P: 1.97
• LOG S: -3.58
• 极化表面积: 74.58 Å^2
• 可自由旋转的化学键: 2