1-methyl-4-(2-methyl-1-benzofuran-7-carbonyl)-1,4,9-triazaspiro[5.6]dodecan-10-one

• ChemBase编号: 845259
• 分子式: C20H25N3O3
• 平均质量: 355.4308
• 单一同位素质量: 355.18959168
• SMILES: c1(C(=O)N2CC3(N(CC2)C)CCC(=O)NCC3)c2oc(cc2ccc1)C
• Canonical SMILES: O=C1NCCC2(CC1)CN(CCN2C)C(=O)c1cccc2c1oc(c2)C
• InChI: InChI=1S/C20H25N3O3/c1-14-12-15-4-3-5-16(18(15)26-14)19(25)23-11-10-22(2)20(13-23)7-6-17(24)21-9-8-20/h3-5,12H,6-11,13H2,1-2H3,(H,21,24)
• InChIKey: HDJDWNNBCNMXFO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-4-(2-methyl-1-benzofuran-7-carbonyl)-1,4,9-triazaspiro[5.6]dodecan-10-one
• IUPAC传统名: 1-methyl-4-(2-methyl-1-benzofuran-7-carbonyl)-1,4,9-triazaspiro[5.6]dodecan-10-one
• 别名: 1-methyl-4-[(2-methyl-1-benzofuran-7-yl)carbonyl]-1,4,9-triazaspiro[5.6]dodecan-10-one

理论计算性质

JChem

• Acid pKa: 14.166534
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.6145332
• LogD (pH = 7.4): 0.1378454
• Log P: 0.7694038
• 摩尔折射率: 99.6848 cm^3
• 极化性: 38.99777 Å^3
• 极化表面积: 65.79 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.56
• LOG S: -2.27
• 极化表面积: 65.79 Å^2
• 可自由旋转的化学键: 1