7-(cyclopropylmethyl)-2-(2-methyl-4-oxo-4,5,6,7-tetrahydro-1-benzofuran-3-carbonyl)-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 683820
• 分子式: C22H28N2O4
• 平均质量: 384.46872
• 单一同位素质量: 384.20490739
• SMILES: c1(c2c(oc1C)CCCC2=O)C(=O)N1CC2(C(=O)N(CC3CC3)CCC2)CC1
• Canonical SMILES: O=C1N(CCCC21CCN(C2)C(=O)c1c(C)oc2c1C(=O)CCC2)CC1CC1
• InChI: InChI=1S/C22H28N2O4/c1-14-18(19-16(25)4-2-5-17(19)28-14)20(26)24-11-9-22(13-24)8-3-10-23(21(22)27)12-15-6-7-15/h15H,2-13H2,1H3
• InChIKey: PWCYNHFNDFHVNR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(cyclopropylmethyl)-2-(2-methyl-4-oxo-4,5,6,7-tetrahydro-1-benzofuran-3-carbonyl)-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 7-(cyclopropylmethyl)-2-(2-methyl-4-oxo-6,7-dihydro-5H-1-benzofuran-3-carbonyl)-2,7-diazaspiro[4.5]decan-6-one
• 别名: 7-(cyclopropylmethyl)-2-[(2-methyl-4-oxo-4,5,6,7-tetrahydro-1-benzofuran-3-yl)carbonyl]-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• Acid pKa: 15.1033
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.4155025
• LogD (pH = 7.4): 1.4155039
• Log P: 1.4155039
• 摩尔折射率: 105.448 cm^3
• 极化性: 39.65959 Å^3
• 极化表面积: 70.83 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.51
• LOG S: -3.29
• 极化表面积: 70.83 Å^2
• 可自由旋转的化学键: 3