8-(3-cyclopropyl-1H-pyrazole-5-carbonyl)-1-oxa-8-azaspiro[4.5]decane

• ChemBase编号: 723974
• 分子式: C15H21N3O2
• 平均质量: 275.34614
• 单一同位素质量: 275.16337693
• SMILES: c1(cc(n[nH]1)C1CC1)C(=O)N1CCC2(OCCC2)CC1
• Canonical SMILES: O=C(c1[nH]nc(c1)C1CC1)N1CCC2(CC1)CCCO2
• InChI: InChI=1S/C15H21N3O2/c19-14(13-10-12(16-17-13)11-2-3-11)18-7-5-15(6-8-18)4-1-9-20-15/h10-11H,1-9H2,(H,16,17)
• InChIKey: SXMMNBUKQVVZLE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(3-cyclopropyl-1H-pyrazole-5-carbonyl)-1-oxa-8-azaspiro[4.5]decane
• IUPAC传统名: 8-(5-cyclopropyl-2H-pyrazole-3-carbonyl)-1-oxa-8-azaspiro[4.5]decane
• 别名: 8-[(3-cyclopropyl-1H-pyrazol-5-yl)carbonyl]-1-oxa-8-azaspiro[4.5]decane

理论计算性质

JChem

• Acid pKa: 9.68739
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.6972248
• LogD (pH = 7.4): 0.6951607
• Log P: 0.69734204
• 摩尔折射率: 76.3915 cm^3
• 极化性: 28.687338 Å^3
• 极化表面积: 58.22 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: 3
• 质子供体: 1
• Log P: 0.0
• LOG S: -2.52
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 2