8-(3,4-dihydro-2H-1-benzopyran-6-carbonyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid

• ChemBase编号: 628821
• 分子式: C19H24N2O4
• 平均质量: 344.40486
• 单一同位素质量: 344.17360726
• SMILES: C(=O)(N1CCC2(CC(NC2)C(=O)O)CC1)c1cc2c(OCCC2)cc1
• Canonical SMILES: OC(=O)C1NCC2(C1)CCN(CC2)C(=O)c1ccc2c(c1)CCCO2
• InChI: InChI=1S/C19H24N2O4/c22-17(14-3-4-16-13(10-14)2-1-9-25-16)21-7-5-19(6-8-21)11-15(18(23)24)20-12-19/h3-4,10,15,20H,1-2,5-9,11-12H2,(H,23,24)
• InChIKey: RVINFYVGXARPHB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(3,4-dihydro-2H-1-benzopyran-6-carbonyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• IUPAC传统名: 8-(3,4-dihydro-2H-1-benzopyran-6-carbonyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• 别名: 8-(3,4-dihydro-2H-chromen-6-ylcarbonyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 1.4928062
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.1747266
• LogD (pH = 7.4): -1.1747762
• Log P: -1.1747047
• 摩尔折射率: 92.7744 cm^3
• 极化性: 35.74141 Å^3
• 极化表面积: 78.87 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: 5
• 质子供体: 2
• Log P: 1.15
• LOG S: -4.76
• 极化表面积: 78.87 Å^2
• 可自由旋转的化学键: 2