(1R,3S)-3-methoxy-7-(1-methyl-4,5,6,7-tetrahydro-1H-indazole-3-carbonyl)-7-azaspiro[3.5]nonan-1-ol

• ChemBase编号: 854512
• 分子式: C18H27N3O3
• 平均质量: 333.42528
• 单一同位素质量: 333.20524174
• SMILES: c1(nn(c2c1CCCC2)C)C(=O)N1CCC2([C@@H](C[C@@H]2OC)O)CC1
• Canonical SMILES: CO[C@H]1C[C@H](C21CCN(CC2)C(=O)c1nn(c2c1CCCC2)C)O
• InChI: InChI=1S/C18H27N3O3/c1-20-13-6-4-3-5-12(13)16(19-20)17(23)21-9-7-18(8-10-21)14(22)11-15(18)24-2/h14-15,22H,3-11H2,1-2H3/t14-,15+/m1/s1
• InChIKey: WVAMRXLWZUXFGG-CABCVRRESA-N

名称和登记号

名称

• IUPAC标准名: (1R,3S)-3-methoxy-7-(1-methyl-4,5,6,7-tetrahydro-1H-indazole-3-carbonyl)-7-azaspiro[3.5]nonan-1-ol
• IUPAC传统名: (1R,3S)-3-methoxy-7-(1-methyl-4,5,6,7-tetrahydroindazole-3-carbonyl)-7-azaspiro[3.5]nonan-1-ol
• 别名: (1R*,3S*)-3-methoxy-7-[(1-methyl-4,5,6,7-tetrahydro-1H-indazol-3-yl)carbonyl]-7-azaspiro[3.5]nonan-1-ol

理论计算性质

JChem

• Acid pKa: 14.6818
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.828279
• LogD (pH = 7.4): 0.8282819
• Log P: 0.82828194
• 摩尔折射率: 102.678 cm^3
• 极化性: 34.69061 Å^3
• 极化表面积: 67.59 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: 4
• 质子供体: 1
• Log P: -0.36
• LOG S: -2.63
• 极化表面积: 67.59 Å^2
• 可自由旋转的化学键: 2