7-(cyclopropylmethyl)-2-[3-(trifluoromethyl)-1H-pyrazole-5-carbonyl]-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 859708
• 分子式: C17H21F3N4O2
• 平均质量: 370.3694496
• 单一同位素质量: 370.16166059
• SMILES: c1(cc(n[nH]1)C(F)(F)F)C(=O)N1CC2(C(=O)N(CC3CC3)CCC2)CC1
• Canonical SMILES: O=C1N(CCCC21CCN(C2)C(=O)c1[nH]nc(c1)C(F)(F)F)CC1CC1
• InChI: InChI=1S/C17H21F3N4O2/c18-17(19,20)13-8-12(21-22-13)14(25)24-7-5-16(10-24)4-1-6-23(15(16)26)9-11-2-3-11/h8,11H,1-7,9-10H2,(H,21,22)
• InChIKey: CAUAXQJKPLDMJZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(cyclopropylmethyl)-2-[3-(trifluoromethyl)-1H-pyrazole-5-carbonyl]-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 7-(cyclopropylmethyl)-2-[5-(trifluoromethyl)-2H-pyrazole-3-carbonyl]-2,7-diazaspiro[4.5]decan-6-one
• 别名: 7-(cyclopropylmethyl)-2-{[3-(trifluoromethyl)-1H-pyrazol-5-yl]carbonyl}-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• Acid pKa: 8.338611
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.490993
• LogD (pH = 7.4): 1.4454834
• Log P: 1.4916085
• 摩尔折射率: 88.6513 cm^3
• 极化性: 32.3942 Å^3
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.76
• LOG S: -2.55
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 4