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

• ChemBase编号: 398408
• 分子式: C16H25N3O3
• 平均质量: 307.388
• 单一同位素质量: 307.18959168
• SMILES: c1([nH]nc(c1C)CC)C(=O)N1CCC2([C@@H](C[C@@H]2OC)O)CC1
• Canonical SMILES: CO[C@H]1C[C@H](C21CCN(CC2)C(=O)c1[nH]nc(c1C)CC)O
• InChI: InChI=1S/C16H25N3O3/c1-4-11-10(2)14(18-17-11)15(21)19-7-5-16(6-8-19)12(20)9-13(16)22-3/h12-13,20H,4-9H2,1-3H3,(H,17,18)/t12-,13+/m1/s1
• InChIKey: LGXGCHVGXRAHCV-OLZOCXBDSA-N

名称和登记号

名称

• IUPAC标准名: (1R,3S)-7-(3-ethyl-4-methyl-1H-pyrazole-5-carbonyl)-3-methoxy-7-azaspiro[3.5]nonan-1-ol
• IUPAC传统名: (1R,3S)-7-(5-ethyl-4-methyl-2H-pyrazole-3-carbonyl)-3-methoxy-7-azaspiro[3.5]nonan-1-ol
• 别名: (1R*,3S*)-7-[(3-ethyl-4-methyl-1H-pyrazol-5-yl)carbonyl]-3-methoxy-7-azaspiro[3.5]nonan-1-ol

理论计算性质

JChem

• Acid pKa: 11.71153
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.36762244
• LogD (pH = 7.4): 0.36771414
• Log P: 0.36773625
• 摩尔折射率: 84.4574 cm^3
• 极化性: 31.817205 Å^3
• 极化表面积: 78.45 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: 2
• Log P: -0.44
• LOG S: -2.38
• 极化表面积: 78.45 Å^2
• 可自由旋转的化学键: 3