N-[(6-methylpyridin-2-yl)methyl]-6-[(2-phenyl-1,3-thiazol-5-yl)methyl]-6-azaspiro[2.5]octane-1-carboxamide

• ChemBase编号: 316088
• 分子式: C25H28N4OS
• 平均质量: 432.58102
• 单一同位素质量: 432.19838254
• SMILES: C12(C(C1)C(=O)NCc1nc(ccc1)C)CCN(Cc1sc(nc1)c1ccccc1)CC2
• Canonical SMILES: Cc1cccc(n1)CNC(=O)C1CC21CCN(CC2)Cc1cnc(s1)c1ccccc1
• InChI: InChI=1S/C25H28N4OS/c1-18-6-5-9-20(28-18)15-26-23(30)22-14-25(22)10-12-29(13-11-25)17-21-16-27-24(31-21)19-7-3-2-4-8-19/h2-9,16,22H,10-15,17H2,1H3,(H,26,30)
• InChIKey: LVVBEEGTBWBDSB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.066775
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.17619303
• LogD (pH = 7.4): 2.025225
• Log P: 3.0634723
• 摩尔折射率: 133.5421 cm^3
• 极化性: 48.53311 Å^3
• 极化表面积: 58.12 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: 4
• 质子供体: 1
• Log P: 2.55
• LOG S: -5.0
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 6