8-{1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carbonyl}-3-hexyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one

• ChemBase编号: 416927
• 分子式: C20H30N4O3
• 平均质量: 374.4772
• 单一同位素质量: 374.23179084
• SMILES: c1(n[nH]c2c1CCC2)C(=O)N1CCC2(OC(=O)N(C2)CCCCCC)CC1
• Canonical SMILES: CCCCCCN1CC2(OC1=O)CCN(CC2)C(=O)c1n[nH]c2c1CCC2
• InChI: InChI=1S/C20H30N4O3/c1-2-3-4-5-11-24-14-20(27-19(24)26)9-12-23(13-10-20)18(25)17-15-7-6-8-16(15)21-22-17/h2-14H2,1H3,(H,21,22)
• InChIKey: LFDNHZYBJBUWJO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.947272
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.5713196
• LogD (pH = 7.4): 2.5713234
• Log P: 2.5713234
• 摩尔折射率: 103.5 cm^3
• 极化性: 39.045456 Å^3
• 极化表面积: 78.53 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.35
• LOG S: -3.94
• 极化表面积: 78.53 Å^2
• 可自由旋转的化学键: 6