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

• ChemBase编号: 760809
• 分子式: C16H21N3O5
• 平均质量: 335.35504
• 单一同位素质量: 335.14812079
• SMILES: C12(C(CC(=O)N1C)C(=O)O)CCN(C(=O)NCc1occc1)CC2
• Canonical SMILES: OC(=O)C1CC(=O)N(C21CCN(CC2)C(=O)NCc1ccco1)C
• InChI: InChI=1S/C16H21N3O5/c1-18-13(20)9-12(14(21)22)16(18)4-6-19(7-5-16)15(23)17-10-11-3-2-8-24-11/h2-3,8,12H,4-7,9-10H2,1H3,(H,17,23)(H,21,22)
• InChIKey: KMUVKVIZJPXEAN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[(furan-2-ylmethyl)carbamoyl]-1-methyl-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid
• IUPAC传统名: 8-[(furan-2-ylmethyl)carbamoyl]-1-methyl-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid
• 别名: 8-{[(2-furylmethyl)amino]carbonyl}-1-methyl-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 4.075066
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.562524
• LogD (pH = 7.4): -4.239409
• Log P: -1.1249617
• 摩尔折射率: 83.4293 cm^3
• 极化性: 32.05543 Å^3
• 极化表面积: 103.09 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: 2
• Log P: -0.02
• LOG S: -2.94
• 极化表面积: 103.09 Å^2
• 可自由旋转的化学键: 3