6-[(1S,3R)-3-hydroxy-1-methoxy-1-methyl-7-azaspiro[3.5]nonan-7-yl]-N,N-dimethylpyrazine-2-carboxamide

• ChemBase编号: 865984
• 分子式: C17H26N4O3
• 平均质量: 334.41334
• 单一同位素质量: 334.20049071
• SMILES: C12([C@](C[C@H]1O)(OC)C)CCN(c1nc(C(=O)N(C)C)cnc1)CC2
• Canonical SMILES: CO[C@@]1(C)C[C@H](C21CCN(CC2)c1cncc(n1)C(=O)N(C)C)O
• InChI: InChI=1S/C17H26N4O3/c1-16(24-4)9-13(22)17(16)5-7-21(8-6-17)14-11-18-10-12(19-14)15(23)20(2)3/h10-11,13,22H,5-9H2,1-4H3/t13-,16+/m1/s1
• InChIKey: CGABXQJIPFCKMT-CJNGLKHVSA-N

名称和登记号

名称

• IUPAC标准名: 6-[(1S,3R)-3-hydroxy-1-methoxy-1-methyl-7-azaspiro[3.5]nonan-7-yl]-N,N-dimethylpyrazine-2-carboxamide
• IUPAC传统名: 6-[(1S,3R)-3-hydroxy-1-methoxy-1-methyl-7-azaspiro[3.5]nonan-7-yl]-N,N-dimethylpyrazine-2-carboxamide
• 别名: 6-[(1S*,3R*)-3-hydroxy-1-methoxy-1-methyl-7-azaspiro[3.5]non-7-yl]-N,N-dimethyl-2-pyrazinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.6647005
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.26819357
• LogD (pH = 7.4): -0.2681928
• Log P: -0.26819277
• 摩尔折射率: 91.3274 cm^3
• 极化性: 34.517754 Å^3
• 极化表面积: 78.79 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: 5
• 质子供体: 1
• Log P: -0.2
• LOG S: -2.78
• 极化表面积: 78.79 Å^2
• 可自由旋转的化学键: 3