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

• ChemBase编号: 788682
• 分子式: C17H27N3O2
• 平均质量: 305.41518
• 单一同位素质量: 305.21032712
• SMILES: c1(n(nc(c1)C(C)C)C)C(=O)N1CCC2(OCCC2)CCC1
• Canonical SMILES: CC(c1cc(n(n1)C)C(=O)N1CCCC2(CC1)CCCO2)C
• InChI: InChI=1S/C17H27N3O2/c1-13(2)14-12-15(19(3)18-14)16(21)20-9-4-6-17(8-10-20)7-5-11-22-17/h12-13H,4-11H2,1-3H3
• InChIKey: JSVZEJDJTXIOQO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 摩尔折射率: 98.0543 cm^3
• 极化性: 33.000828 Å^3
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.8020326
• LogD (pH = 7.4): 1.8021058
• Log P: 1.8021066

Provided by Chembridge

• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 2
• 质子受体: 3
• 质子供体: 0
• Log P: 0.41
• LOG S: -1.78