8-[(5-ethylfuran-2-yl)methyl]-2-(3-hydroxypropyl)-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 771665
• 分子式: C19H30N2O3
• 平均质量: 334.4531
• 单一同位素质量: 334.22564283
• SMILES: N1(C(=O)CCC2(C1)CN(Cc1oc(cc1)CC)CCC2)CCCO
• Canonical SMILES: OCCCN1CC2(CCCN(C2)Cc2ccc(o2)CC)CCC1=O
• InChI: InChI=1S/C19H30N2O3/c1-2-16-5-6-17(24-16)13-20-10-3-8-19(14-20)9-7-18(23)21(15-19)11-4-12-22/h5-6,22H,2-4,7-15H2,1H3
• InChIKey: PODYYXXGGZCXQQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[(5-ethylfuran-2-yl)methyl]-2-(3-hydroxypropyl)-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 8-[(5-ethylfuran-2-yl)methyl]-2-(3-hydroxypropyl)-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 8-[(5-ethyl-2-furyl)methyl]-2-(3-hydroxypropyl)-2,8-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• Acid pKa: 15.932523
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.7569282
• LogD (pH = 7.4): -0.0034310608
• Log P: 1.1072814
• 摩尔折射率: 94.8311 cm^3
• 极化性: 36.63824 Å^3
• 极化表面积: 56.92 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.82
• LOG S: -3.19
• 极化表面积: 56.92 Å^2
• 可自由旋转的化学键: 6