2-methyl-8-(3-methylfuran-2-carbonyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid

• ChemBase编号: 740444
• 分子式: C16H22N2O4
• 平均质量: 306.35688
• 单一同位素质量: 306.15795719
• SMILES: C(=O)(c1c(cco1)C)N1CCC2(CN(C(C(=O)O)C2)C)CC1
• Canonical SMILES: CN1CC2(CC1C(=O)O)CCN(CC2)C(=O)c1occc1C
• InChI: InChI=1S/C16H22N2O4/c1-11-3-8-22-13(11)14(19)18-6-4-16(5-7-18)9-12(15(20)21)17(2)10-16/h3,8,12H,4-7,9-10H2,1-2H3,(H,20,21)
• InChIKey: IAKZDILDCDEVOZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-8-(3-methylfuran-2-carbonyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• IUPAC传统名: 2-methyl-8-(3-methylfuran-2-carbonyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• 别名: 2-methyl-8-(3-methyl-2-furoyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 1.6942471
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.8037329
• LogD (pH = 7.4): -1.8045269
• Log P: -1.8037177
• 摩尔折射率: 81.1274 cm^3
• 极化性: 30.85999 Å^3
• 极化表面积: 73.99 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: 1
• Log P: 0.73
• LOG S: -4.13
• 极化表面积: 73.99 Å^2
• 可自由旋转的化学键: 2