2-(furan-3-ylmethyl)-9-[(2S)-oxolane-2-carbonyl]-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 577155
• 分子式: C19H26N2O4
• 平均质量: 346.42074
• 单一同位素质量: 346.18925732
• SMILES: N1(C(=O)CCC2(C1)CCN(C(=O)[C@H]1OCCC1)CC2)Cc1cocc1
• Canonical SMILES: O=C1CCC2(CN1Cc1cocc1)CCN(CC2)C(=O)[C@@H]1CCCO1
• InChI: InChI=1S/C19H26N2O4/c22-17-3-5-19(14-21(17)12-15-4-11-24-13-15)6-8-20(9-7-19)18(23)16-2-1-10-25-16/h4,11,13,16H,1-3,5-10,12,14H2/t16-/m0/s1
• InChIKey: SEFYETDGSQPBFU-INIZCTEOSA-N

名称和登记号

名称

• IUPAC标准名: 2-(furan-3-ylmethyl)-9-[(2S)-oxolane-2-carbonyl]-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-(furan-3-ylmethyl)-9-[(2S)-oxolane-2-carbonyl]-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 2-(3-furylmethyl)-9-[(2S)-tetrahydro-2-furanylcarbonyl]-2,9-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• Acid pKa: 19.953136
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.6099579
• LogD (pH = 7.4): 0.609958
• Log P: 0.609958
• 摩尔折射率: 92.2871 cm^3
• 极化性: 35.78143 Å^3
• 极化表面积: 62.99 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: 4
• 质子供体: 0
• Log P: 0.41
• LOG S: -2.08
• 极化表面积: 62.99 Å^2
• 可自由旋转的化学键: 3