6-[4-(1H-pyrazol-1-yl)benzoyl]-N-[3-(pyridin-4-yl)propyl]-6-azaspiro[2.5]octane-1-carboxamide

• ChemBase编号: 636163
• 分子式: C26H29N5O2
• 平均质量: 443.54076
• 单一同位素质量: 443.23212519
• SMILES: C12(C(C1)C(=O)NCCCc1ccncc1)CCN(C(=O)c1ccc(n3nccc3)cc1)CC2
• Canonical SMILES: O=C(C1CC21CCN(CC2)C(=O)c1ccc(cc1)n1cccn1)NCCCc1ccncc1
• InChI: InChI=1S/C26H29N5O2/c32-24(28-12-1-3-20-8-14-27-15-9-20)23-19-26(23)10-17-30(18-11-26)25(33)21-4-6-22(7-5-21)31-16-2-13-29-31/h2,4-9,13-16,23H,1,3,10-12,17-19H2,(H,28,32)
• InChIKey: ARAXDWQZQYKHLF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[4-(1H-pyrazol-1-yl)benzoyl]-N-[3-(pyridin-4-yl)propyl]-6-azaspiro[2.5]octane-1-carboxamide
• IUPAC传统名: 6-[4-(pyrazol-1-yl)benzoyl]-N-[3-(pyridin-4-yl)propyl]-6-azaspiro[2.5]octane-1-carboxamide
• 别名: 6-[4-(1H-pyrazol-1-yl)benzoyl]-N-[3-(4-pyridinyl)propyl]-6-azaspiro[2.5]octane-1-carboxamide

理论计算性质

JChem

• Acid pKa: 15.350693
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.0935137
• LogD (pH = 7.4): 2.2085276
• Log P: 2.2102718
• 摩尔折射率: 127.4255 cm^3
• 极化性: 48.939014 Å^3
• 极化表面积: 80.12 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: 5
• 质子供体: 1
• Log P: 1.22
• LOG S: -6.25
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 7