(1R,3S)-7-(4-cyclobutyl-6-methylpyrimidin-2-yl)-3-methoxy-7-azaspiro[3.5]nonan-1-ol

• ChemBase编号: 643407
• 分子式: C18H27N3O2
• 平均质量: 317.42588
• 单一同位素质量: 317.21032712
• SMILES: c1(nc(cc(n1)C)C1CCC1)N1CCC2([C@@H](C[C@@H]2OC)O)CC1
• Canonical SMILES: CO[C@H]1C[C@H](C21CCN(CC2)c1nc(C)cc(n1)C1CCC1)O
• InChI: InChI=1S/C18H27N3O2/c1-12-10-14(13-4-3-5-13)20-17(19-12)21-8-6-18(7-9-21)15(22)11-16(18)23-2/h10,13,15-16,22H,3-9,11H2,1-2H3/t15-,16+/m1/s1
• InChIKey: IKUZFOAGEOAXIF-CVEARBPZSA-N

名称和登记号

名称

• IUPAC标准名: (1R,3S)-7-(4-cyclobutyl-6-methylpyrimidin-2-yl)-3-methoxy-7-azaspiro[3.5]nonan-1-ol
• IUPAC传统名: (1R,3S)-7-(4-cyclobutyl-6-methylpyrimidin-2-yl)-3-methoxy-7-azaspiro[3.5]nonan-1-ol
• 别名: (1R*,3S*)-7-(4-cyclobutyl-6-methyl-2-pyrimidinyl)-3-methoxy-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): 1.7918088
• LogD (pH = 7.4): 1.849862
• Log P: 1.850656
• 摩尔折射率: 89.9832 cm^3
• 极化性: 34.435806 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: 2.69
• LOG S: -3.81
• 极化表面积: 58.48 Å^2
• 可自由旋转的化学键: 3