(1R,3S)-7-[1-(3,4-difluorophenyl)piperidin-4-yl]-7-azaspiro[3.5]nonane-1,3-diol

• ChemBase编号: 727354
• 分子式: C19H26F2N2O2
• 平均质量: 352.4187464
• 单一同位素质量: 352.19623452
• SMILES: C12([C@@H](C[C@@H]1O)O)CCN(C1CCN(c3cc(c(cc3)F)F)CC1)CC2
• Canonical SMILES: O[C@@H]1C[C@@H](C21CCN(CC2)C1CCN(CC1)c1ccc(c(c1)F)F)O
• InChI: InChI=1S/C19H26F2N2O2/c20-15-2-1-14(11-16(15)21)22-7-3-13(4-8-22)23-9-5-19(6-10-23)17(24)12-18(19)25/h1-2,11,13,17-18,24-25H,3-10,12H2/t17-,18+
• InChIKey: QFYOPPOPVHXBGK-HDICACEKSA-N

名称和登记号

名称

• IUPAC标准名: (1R,3S)-7-[1-(3,4-difluorophenyl)piperidin-4-yl]-7-azaspiro[3.5]nonane-1,3-diol
• IUPAC传统名: (1R,3S)-7-[1-(3,4-difluorophenyl)piperidin-4-yl]-7-azaspiro[3.5]nonane-1,3-diol
• 别名: (1R*,3S*)-7-[1-(3,4-difluorophenyl)piperidin-4-yl]-7-azaspiro[3.5]nonane-1,3-diol

理论计算性质

JChem

• Acid pKa: 14.381742
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.0108485
• LogD (pH = 7.4): -0.5201003
• Log P: 1.2773587
• 摩尔折射率: 93.3224 cm^3
• 极化性: 35.36523 Å^3
• 极化表面积: 46.94 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: 2
• Log P: 1.59
• LOG S: -2.12
• 极化表面积: 46.94 Å^2
• 可自由旋转的化学键: 2