N-[(6-methylpyridin-2-yl)methyl]-6-[4-(1H-pyrazol-1-yl)benzoyl]-6-azaspiro[2.5]octane-1-carboxamide

• ChemBase编号: 384680
• 分子式: C25H27N5O2
• 平均质量: 429.51418
• 单一同位素质量: 429.21647513
• SMILES: C12(C(C1)C(=O)NCc1nc(ccc1)C)CCN(C(=O)c1ccc(n3nccc3)cc1)CC2
• Canonical SMILES: O=C(C1CC21CCN(CC2)C(=O)c1ccc(cc1)n1cccn1)NCc1cccc(n1)C
• InChI: InChI=1S/C25H27N5O2/c1-18-4-2-5-20(28-18)17-26-23(31)22-16-25(22)10-14-29(15-11-25)24(32)19-6-8-21(9-7-19)30-13-3-12-27-30/h2-9,12-13,22H,10-11,14-17H2,1H3,(H,26,31)
• InChIKey: ZPVJUBHXZKYARC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(6-methylpyridin-2-yl)methyl]-6-[4-(1H-pyrazol-1-yl)benzoyl]-6-azaspiro[2.5]octane-1-carboxamide
• IUPAC传统名: N-[(6-methylpyridin-2-yl)methyl]-6-[4-(pyrazol-1-yl)benzoyl]-6-azaspiro[2.5]octane-1-carboxamide
• 别名: N-[(6-methyl-2-pyridinyl)methyl]-6-[4-(1H-pyrazol-1-yl)benzoyl]-6-azaspiro[2.5]octane-1-carboxamide

理论计算性质

JChem

• Acid pKa: 14.037141
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6034228
• LogD (pH = 7.4): 1.688678
• Log P: 1.689884
• 摩尔折射率: 122.1388 cm^3
• 极化性: 47.01966 Å^3
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.27
• LOG S: -6.34
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 5