6-[2-(2-oxo-4-phenylpyrrolidin-1-yl)acetyl]-N-[4-(1H-pyrazol-1-yl)phenyl]-6-azaspiro[2.5]octane-1-carboxamide

• ChemBase编号: 472091
• 分子式: C29H31N5O3
• 平均质量: 497.58814
• 单一同位素质量: 497.24268988
• SMILES: C12(C(C1)C(=O)Nc1ccc(n3nccc3)cc1)CCN(C(=O)CN1C(=O)CC(C1)c1ccccc1)CC2
• Canonical SMILES: O=C(N1CCC2(CC1)CC2C(=O)Nc1ccc(cc1)n1cccn1)CN1CC(CC1=O)c1ccccc1
• InChI: InChI=1S/C29H31N5O3/c35-26-17-22(21-5-2-1-3-6-21)19-33(26)20-27(36)32-15-11-29(12-16-32)18-25(29)28(37)31-23-7-9-24(10-8-23)34-14-4-13-30-34/h1-10,13-14,22,25H,11-12,15-20H2,(H,31,37)
• InChIKey: WBNZUXZLHZFAFT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[2-(2-oxo-4-phenylpyrrolidin-1-yl)acetyl]-N-[4-(1H-pyrazol-1-yl)phenyl]-6-azaspiro[2.5]octane-1-carboxamide
• IUPAC传统名: 6-[2-(2-oxo-4-phenylpyrrolidin-1-yl)acetyl]-N-[4-(pyrazol-1-yl)phenyl]-6-azaspiro[2.5]octane-1-carboxamide
• 别名: 6-[(2-oxo-4-phenyl-1-pyrrolidinyl)acetyl]-N-[4-(1H-pyrazol-1-yl)phenyl]-6-azaspiro[2.5]octane-1-carboxamide

理论计算性质

JChem

• Acid pKa: 15.180317
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9777507
• LogD (pH = 7.4): 1.977807
• Log P: 1.9778078
• 摩尔折射率: 141.6638 cm^3
• 极化性: 54.20678 Å^3
• 极化表面积: 87.54 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: 5
• 质子供体: 1
• Log P: 2.56
• LOG S: -5.97
• 极化表面积: 87.54 Å^2
• 可自由旋转的化学键: 6