1-[9-(3-fluoropyridin-4-yl)-7-(hydroxymethyl)-3,9-diazaspiro[5.5]undecan-3-yl]ethan-1-one

• ChemBase编号: 400645
• 分子式: C17H24FN3O2
• 平均质量: 321.3897632
• 单一同位素质量: 321.18525524
• SMILES: N1(c2c(F)cncc2)CC(C2(CC1)CCN(C(=O)C)CC2)CO
• Canonical SMILES: OCC1CN(CCC21CCN(CC2)C(=O)C)c1ccncc1F
• InChI: InChI=1S/C17H24FN3O2/c1-13(23)20-7-3-17(4-8-20)5-9-21(11-14(17)12-22)16-2-6-19-10-15(16)18/h2,6,10,14,22H,3-5,7-9,11-12H2,1H3
• InChIKey: ZORAGZXWCPAGLC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[9-(3-fluoropyridin-4-yl)-7-(hydroxymethyl)-3,9-diazaspiro[5.5]undecan-3-yl]ethan-1-one
• IUPAC传统名: 1-[9-(3-fluoropyridin-4-yl)-7-(hydroxymethyl)-3,9-diazaspiro[5.5]undecan-3-yl]ethanone
• 别名: [9-acetyl-3-(3-fluoropyridin-4-yl)-3,9-diazaspiro[5.5]undec-1-yl]methanol

理论计算性质

JChem

• Acid pKa: 15.413041
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.7945463
• LogD (pH = 7.4): -0.15104164
• Log P: -0.1163995
• 摩尔折射率: 86.8094 cm^3
• 极化性: 32.741898 Å^3
• 极化表面积: 56.67 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.44
• LOG S: -1.92
• 极化表面积: 56.67 Å^2
• 可自由旋转的化学键: 2