8-(1-benzofuran-2-ylmethyl)-1-methyl-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid

• ChemBase编号: 627740
• 分子式: C19H22N2O4
• 平均质量: 342.38898
• 单一同位素质量: 342.15795719
• SMILES: C12(C(CC(=O)N1C)C(=O)O)CCN(Cc1oc3c(c1)cccc3)CC2
• Canonical SMILES: OC(=O)C1CC(=O)N(C21CCN(CC2)Cc1cc2c(o1)cccc2)C
• InChI: InChI=1S/C19H22N2O4/c1-20-17(22)11-15(18(23)24)19(20)6-8-21(9-7-19)12-14-10-13-4-2-3-5-16(13)25-14/h2-5,10,15H,6-9,11-12H2,1H3,(H,23,24)
• InChIKey: CGHFWKYTHRCBBP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(1-benzofuran-2-ylmethyl)-1-methyl-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid
• IUPAC传统名: 8-(1-benzofuran-2-ylmethyl)-1-methyl-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid
• 别名: 8-(1-benzofuran-2-ylmethyl)-1-methyl-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 4.4096546
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.9676911
• LogD (pH = 7.4): -1.9573858
• Log P: -1.9473984
• 摩尔折射率: 91.9124 cm^3
• 极化性: 36.74977 Å^3
• 极化表面积: 73.99 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: 5
• 质子供体: 1
• Log P: 1.77
• LOG S: -3.21
• 极化表面积: 73.99 Å^2
• 可自由旋转的化学键: 3