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

• ChemBase编号: 631753
• 分子式: C15H21N3O2
• 平均质量: 275.34614
• 单一同位素质量: 275.16337693
• SMILES: c1(n[nH]c2c1CCC2)CN1C(=O)CCC2(C1)COCC2
• Canonical SMILES: O=C1CCC2(CN1Cc1n[nH]c3c1CCC3)COCC2
• InChI: InChI=1S/C15H21N3O2/c19-14-4-5-15(6-7-20-10-15)9-18(14)8-13-11-2-1-3-12(11)16-17-13/h1-10H2,(H,16,17)
• InChIKey: PKVSFRZJTIJVSM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.415903
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.60222816
• LogD (pH = 7.4): 0.6023384
• Log P: 0.6023398
• 摩尔折射率: 76.1101 cm^3
• 极化性: 28.813652 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: 0.69
• LOG S: -2.6
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 2