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

• ChemBase编号: 396223
• 分子式: C16H21N3O5
• 平均质量: 335.35504
• 单一同位素质量: 335.14812079
• SMILES: C12(C(C(=O)O)CC(=O)N1)CCN(CC(=O)NCc1occc1)CC2
• Canonical SMILES: O=C(CN1CCC2(CC1)NC(=O)CC2C(=O)O)NCc1ccco1
• InChI: InChI=1S/C16H21N3O5/c20-13-8-12(15(22)23)16(18-13)3-5-19(6-4-16)10-14(21)17-9-11-2-1-7-24-11/h1-2,7,12H,3-6,8-10H2,(H,17,21)(H,18,20)(H,22,23)
• InChIKey: UKSNWVRVIVAMNJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.696597
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -4.1706843
• LogD (pH = 7.4): -4.633305
• Log P: -4.1732297
• 摩尔折射率: 83.4915 cm^3
• 极化性: 32.42143 Å^3
• 极化表面积: 111.88 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 3
• Log P: -1.1
• LOG S: -2.02
• 极化表面积: 111.88 Å^2
• 可自由旋转的化学键: 5