1-methyl-9-(4-oxo-4,5,6,7-tetrahydro-1-benzofuran-3-carbonyl)-1,4,9-triazaspiro[5.5]undecan-5-one

• ChemBase编号: 552218
• 分子式: C18H23N3O4
• 平均质量: 345.39292
• 单一同位素质量: 345.16885623
• SMILES: c1(c2c(oc1)CCCC2=O)C(=O)N1CCC2(C(=O)NCCN2C)CC1
• Canonical SMILES: O=C(c1coc2c1C(=O)CCC2)N1CCC2(CC1)N(C)CCNC2=O
• InChI: InChI=1S/C18H23N3O4/c1-20-10-7-19-17(24)18(20)5-8-21(9-6-18)16(23)12-11-25-14-4-2-3-13(22)15(12)14/h11H,2-10H2,1H3,(H,19,24)
• InChIKey: BTFITVKNHGMBJZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-9-(4-oxo-4,5,6,7-tetrahydro-1-benzofuran-3-carbonyl)-1,4,9-triazaspiro[5.5]undecan-5-one
• IUPAC传统名: 1-methyl-9-(4-oxo-6,7-dihydro-5H-1-benzofuran-3-carbonyl)-1,4,9-triazaspiro[5.5]undecan-5-one
• 别名: 1-methyl-9-[(4-oxo-4,5,6,7-tetrahydro-1-benzofuran-3-yl)carbonyl]-1,4,9-triazaspiro[5.5]undecan-5-one

理论计算性质

JChem

• Acid pKa: 13.138725
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.1145617
• LogD (pH = 7.4): -0.55331224
• Log P: -0.5383986
• 摩尔折射率: 92.0688 cm^3
• 极化性: 34.65054 Å^3
• 极化表面积: 82.86 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: 5
• 质子供体: 1
• Log P: -0.83
• LOG S: -2.32
• 极化表面积: 82.86 Å^2
• 可自由旋转的化学键: 1