N-(furan-2-ylmethyl)-6-[(3-phenyl-1H-pyrazol-4-yl)methyl]-6-azaspiro[2.5]octane-1-carboxamide

• ChemBase编号: 630236
• 分子式: C23H26N4O2
• 平均质量: 390.47814
• 单一同位素质量: 390.20557609
• SMILES: C12(C(C1)C(=O)NCc1occc1)CCN(Cc1c(n[nH]c1)c1ccccc1)CC2
• Canonical SMILES: O=C(C1CC21CCN(CC2)Cc1c[nH]nc1c1ccccc1)NCc1ccco1
• InChI: InChI=1S/C23H26N4O2/c28-22(24-15-19-7-4-12-29-19)20-13-23(20)8-10-27(11-9-23)16-18-14-25-26-21(18)17-5-2-1-3-6-17/h1-7,12,14,20H,8-11,13,15-16H2,(H,24,28)(H,25,26)
• InChIKey: IDNSKLQHXVYDLP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(furan-2-ylmethyl)-6-[(3-phenyl-1H-pyrazol-4-yl)methyl]-6-azaspiro[2.5]octane-1-carboxamide
• IUPAC传统名: N-(furan-2-ylmethyl)-6-[(3-phenyl-1H-pyrazol-4-yl)methyl]-6-azaspiro[2.5]octane-1-carboxamide
• 别名: N-(2-furylmethyl)-6-[(3-phenyl-1H-pyrazol-4-yl)methyl]-6-azaspiro[2.5]octane-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.623414
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.42051315
• LogD (pH = 7.4): 1.2639319
• Log P: 2.6498065
• 摩尔折射率: 112.3781 cm^3
• 极化性: 44.236042 Å^3
• 极化表面积: 74.16 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: 2
• Log P: 2.18
• LOG S: -3.35
• 极化表面积: 74.16 Å^2
• 可自由旋转的化学键: 6