3-hexyl-8-[3-(propan-2-yl)-1H-pyrazole-5-carbonyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one

• ChemBase编号: 332810
• 分子式: C20H32N4O3
• 平均质量: 376.49308
• 单一同位素质量: 376.2474409
• SMILES: c1(cc(n[nH]1)C(C)C)C(=O)N1CCC2(OC(=O)N(C2)CCCCCC)CC1
• Canonical SMILES: CCCCCCN1CC2(OC1=O)CCN(CC2)C(=O)c1[nH]nc(c1)C(C)C
• InChI: InChI=1S/C20H32N4O3/c1-4-5-6-7-10-24-14-20(27-19(24)26)8-11-23(12-9-20)18(25)17-13-16(15(2)3)21-22-17/h13,15H,4-12,14H2,1-3H3,(H,21,22)
• InChIKey: RRQVXYUAERALAZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-hexyl-8-[3-(propan-2-yl)-1H-pyrazole-5-carbonyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 3-hexyl-8-(5-isopropyl-2H-pyrazole-3-carbonyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• 别名: 3-hexyl-8-[(3-isopropyl-1H-pyrazol-5-yl)carbonyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one

理论计算性质

JChem

• Acid pKa: 9.722696
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.708461
• LogD (pH = 7.4): 2.7065756
• Log P: 2.7085874
• 摩尔折射率: 104.6297 cm^3
• 极化性: 39.835995 Å^3
• 极化表面积: 78.53 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.57
• LOG S: -4.14
• 极化表面积: 78.53 Å^2
• 可自由旋转的化学键: 7