8-[1-ethyl-3-(propan-2-yl)-1H-pyrazole-5-carbonyl]-1-oxa-8-azaspiro[4.6]undecane

• ChemBase编号: 830514
• 分子式: C18H29N3O2
• 平均质量: 319.44176
• 单一同位素质量: 319.22597718
• SMILES: c1(n(nc(c1)C(C)C)CC)C(=O)N1CCC2(OCCC2)CCC1
• Canonical SMILES: CCn1nc(cc1C(=O)N1CCCC2(CC1)CCCO2)C(C)C
• InChI: InChI=1S/C18H29N3O2/c1-4-21-16(13-15(19-21)14(2)3)17(22)20-10-5-7-18(9-11-20)8-6-12-23-18/h13-14H,4-12H2,1-3H3
• InChIKey: FRZOSBZKICIOGW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[1-ethyl-3-(propan-2-yl)-1H-pyrazole-5-carbonyl]-1-oxa-8-azaspiro[4.6]undecane
• IUPAC传统名: 8-(2-ethyl-5-isopropylpyrazole-3-carbonyl)-1-oxa-8-azaspiro[4.6]undecane
• 别名: 8-[(1-ethyl-3-isopropyl-1H-pyrazol-5-yl)carbonyl]-1-oxa-8-azaspiro[4.6]undecane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.1588454
• LogD (pH = 7.4): 2.1589139
• Log P: 2.1589146
• 摩尔折射率: 102.8029 cm^3
• 极化性: 34.838566 Å^3
• 极化表面积: 47.36 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: 3
• 质子供体: 0
• Log P: 0.94
• LOG S: -2.33
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 3