(1R,3S)-3-methoxy-7-[4-(trifluoromethyl)pyrimidin-2-yl]-7-azaspiro[3.5]nonan-1-ol

• ChemBase编号: 424905
• 分子式: C14H18F3N3O2
• 平均质量: 317.3068296
• 单一同位素质量: 317.13511149
• SMILES: C12([C@@H](C[C@@H]1OC)O)CCN(c1nc(C(F)(F)F)ccn1)CC2
• Canonical SMILES: CO[C@H]1C[C@H](C21CCN(CC2)c1nccc(n1)C(F)(F)F)O
• InChI: InChI=1S/C14H18F3N3O2/c1-22-11-8-10(21)13(11)3-6-20(7-4-13)12-18-5-2-9(19-12)14(15,16)17/h2,5,10-11,21H,3-4,6-8H2,1H3/t10-,11+/m1/s1
• InChIKey: YBLVRULUSQRQQS-MNOVXSKESA-N

名称和登记号

名称

• IUPAC标准名: (1R,3S)-3-methoxy-7-[4-(trifluoromethyl)pyrimidin-2-yl]-7-azaspiro[3.5]nonan-1-ol
• IUPAC传统名: (1R,3S)-3-methoxy-7-[4-(trifluoromethyl)pyrimidin-2-yl]-7-azaspiro[3.5]nonan-1-ol
• 别名: (1R*,3S*)-3-methoxy-7-[4-(trifluoromethyl)pyrimidin-2-yl]-7-azaspiro[3.5]nonan-1-ol

理论计算性质

JChem

• Acid pKa: 14.6818
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.6267447
• LogD (pH = 7.4): 1.6272433
• Log P: 1.6272496
• 摩尔折射率: 74.4017 cm^3
• 极化性: 27.381481 Å^3
• 极化表面积: 58.48 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: 1.81
• LOG S: -3.06
• 极化表面积: 58.48 Å^2
• 可自由旋转的化学键: 3