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

• ChemBase编号: 707287
• 分子式: C15H19ClF3N3O3
• 平均质量: 381.7778696
• 单一同位素质量: 381.10670382
• SMILES: c1(c(c(nn1C)C(F)(F)F)Cl)C(=O)N1CCC2([C@@H](C[C@@H]2OC)O)CC1
• Canonical SMILES: CO[C@H]1C[C@H](C21CCN(CC2)C(=O)c1n(C)nc(c1Cl)C(F)(F)F)O
• InChI: InChI=1S/C15H19ClF3N3O3/c1-21-11(10(16)12(20-21)15(17,18)19)13(24)22-5-3-14(4-6-22)8(23)7-9(14)25-2/h8-9,23H,3-7H2,1-2H3/t8-,9+/m1/s1
• InChIKey: MYAAYUOXSADSAZ-BDAKNGLRSA-N

名称和登记号

名称

• IUPAC标准名: (1R,3S)-7-[4-chloro-1-methyl-3-(trifluoromethyl)-1H-pyrazole-5-carbonyl]-3-methoxy-7-azaspiro[3.5]nonan-1-ol
• IUPAC传统名: (1R,3S)-7-[4-chloro-2-methyl-5-(trifluoromethyl)pyrazole-3-carbonyl]-3-methoxy-7-azaspiro[3.5]nonan-1-ol
• 别名: (1R*,3S*)-7-{[4-chloro-1-methyl-3-(trifluoromethyl)-1H-pyrazol-5-yl]carbonyl}-3-methoxy-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): 1.0138284
• LogD (pH = 7.4): 1.0138284
• Log P: 1.0138284
• 摩尔折射率: 95.8203 cm^3
• 极化性: 31.581724 Å^3
• 极化表面积: 67.59 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: 1.01
• LOG S: -2.85
• 极化表面积: 67.59 Å^2
• 可自由旋转的化学键: 3