6-[2-(3,5-dimethyl-1-phenyl-1H-pyrazol-4-yl)acetyl]-N-[(6-methylpyridin-2-yl)methyl]-6-azaspiro[2.5]octane-1-carboxamide

• ChemBase编号: 835310
• 分子式: C28H33N5O2
• 平均质量: 471.59392
• 单一同位素质量: 471.26342532
• SMILES: n1(nc(c(c1C)CC(=O)N1CCC2(C(C2)C(=O)NCc2nc(ccc2)C)CC1)C)c1ccccc1
• Canonical SMILES: Cc1cccc(n1)CNC(=O)C1CC21CCN(CC2)C(=O)Cc1c(C)nn(c1C)c1ccccc1
• InChI: InChI=1S/C28H33N5O2/c1-19-8-7-9-22(30-19)18-29-27(35)25-17-28(25)12-14-32(15-13-28)26(34)16-24-20(2)31-33(21(24)3)23-10-5-4-6-11-23/h4-11,25H,12-18H2,1-3H3,(H,29,35)
• InChIKey: HTYQJARGWALSOR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[2-(3,5-dimethyl-1-phenyl-1H-pyrazol-4-yl)acetyl]-N-[(6-methylpyridin-2-yl)methyl]-6-azaspiro[2.5]octane-1-carboxamide
• IUPAC传统名: 6-[2-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetyl]-N-[(6-methylpyridin-2-yl)methyl]-6-azaspiro[2.5]octane-1-carboxamide
• 别名: 6-[(3,5-dimethyl-1-phenyl-1H-pyrazol-4-yl)acetyl]-N-[(6-methyl-2-pyridinyl)methyl]-6-azaspiro[2.5]octane-1-carboxamide

理论计算性质

JChem

• Acid pKa: 14.041276
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9136752
• LogD (pH = 7.4): 1.9997642
• Log P: 2.0009809
• 摩尔折射率: 135.9314 cm^3
• 极化性: 52.602608 Å^3
• 极化表面积: 80.12 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: 1.18
• LOG S: -7.07
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 6