7-{1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethyl}-2-oxa-7-azaspiro[4.5]decan-8-one

• ChemBase编号: 692518
• 分子式: C17H25N3O2
• 平均质量: 303.3993
• 单一同位素质量: 303.19467706
• SMILES: c1(n[nH]c2c1CCCCC2)CN1C(=O)CCC2(C1)COCC2
• Canonical SMILES: O=C1CCC2(CN1Cc1n[nH]c3c1CCCCC3)CCOC2
• InChI: InChI=1S/C17H25N3O2/c21-16-6-7-17(8-9-22-12-17)11-20(16)10-15-13-4-2-1-3-5-14(13)18-19-15/h1-12H2,(H,18,19)
• InChIKey: SWSHZHJCGFOCLH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-{1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethyl}-2-oxa-7-azaspiro[4.5]decan-8-one
• IUPAC传统名: 7-{1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethyl}-2-oxa-7-azaspiro[4.5]decan-8-one
• 别名: 7-(1,4,5,6,7,8-hexahydrocyclohepta[c]pyrazol-3-ylmethyl)-2-oxa-7-azaspiro[4.5]decan-8-one

理论计算性质

JChem

• Acid pKa: 15.4212675
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.4913651
• LogD (pH = 7.4): 1.4914757
• Log P: 1.4914771
• 摩尔折射率: 85.3121 cm^3
• 极化性: 32.485493 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: 1.82
• LOG S: -3.64
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 2