1-[9-(furan-2-ylmethyl)-7-(hydroxymethyl)-3,9-diazaspiro[5.5]undecan-3-yl]ethan-1-one

• ChemBase编号: 583096
• 分子式: C17H26N2O3
• 平均质量: 306.39994
• 单一同位素质量: 306.1943427
• SMILES: N1(C(=O)C)CCC2(C(CN(Cc3occc3)CC2)CO)CC1
• Canonical SMILES: OCC1CN(CCC21CCN(CC2)C(=O)C)Cc1ccco1
• InChI: InChI=1S/C17H26N2O3/c1-14(21)19-8-5-17(6-9-19)4-7-18(11-15(17)13-20)12-16-3-2-10-22-16/h2-3,10,15,20H,4-9,11-13H2,1H3
• InChIKey: IRRKEMIWLDJFFH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[9-(furan-2-ylmethyl)-7-(hydroxymethyl)-3,9-diazaspiro[5.5]undecan-3-yl]ethan-1-one
• IUPAC传统名: 1-[9-(furan-2-ylmethyl)-7-(hydroxymethyl)-3,9-diazaspiro[5.5]undecan-3-yl]ethanone
• 别名: [9-acetyl-3-(2-furylmethyl)-3,9-diazaspiro[5.5]undec-1-yl]methanol

理论计算性质

JChem

• Acid pKa: 15.413725
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -3.245326
• LogD (pH = 7.4): -1.5757424
• Log P: -0.14782946
• 摩尔折射率: 85.2549 cm^3
• 极化性: 33.0372 Å^3
• 极化表面积: 56.92 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: 1
• Log P: 0.12
• LOG S: -2.85
• 极化表面积: 56.92 Å^2
• 可自由旋转的化学键: 3