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

• ChemBase编号: 677280
• 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)NCCc1ncccc1)CCN(Cc1sc(nc1)c1ccccc1)CC2
• Canonical SMILES: O=C(C1CC21CCN(CC2)Cc1cnc(s1)c1ccccc1)NCCc1ccccn1
• InChI: InChI=1S/C25H28N4OS/c30-23(27-13-9-20-8-4-5-12-26-20)22-16-25(22)10-14-29(15-11-25)18-21-17-28-24(31-21)19-6-2-1-3-7-19/h1-8,12,17,22H,9-11,13-16,18H2,(H,27,30)
• InChIKey: DVCMRIMVMQZLAJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.314515
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.32424188
• LogD (pH = 7.4): 2.1314878
• Log P: 3.1691148
• 摩尔折射率: 133.65 cm^3
• 极化性: 48.612038 Å^3
• 极化表面积: 58.12 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: 4
• 质子供体: 1
• Log P: 2.12
• LOG S: -5.1
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 7