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

• ChemBase编号: 824456
• 分子式: C23H25N3O2S
• 平均质量: 407.5285
• 单一同位素质量: 407.16674806
• SMILES: C12(C(C1)C(=O)NCc1occc1)CCN(Cc1sc(nc1)c1ccccc1)CC2
• Canonical SMILES: O=C(C1CC21CCN(CC2)Cc1cnc(s1)c1ccccc1)NCc1ccco1
• InChI: InChI=1S/C23H25N3O2S/c27-21(24-14-18-7-4-12-28-18)20-13-23(20)8-10-26(11-9-23)16-19-15-25-22(29-19)17-5-2-1-3-6-17/h1-7,12,15,20H,8-11,13-14,16H2,(H,24,27)
• InChIKey: VEYUPGOKUZOIBL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(furan-2-ylmethyl)-6-[(2-phenyl-1,3-thiazol-5-yl)methyl]-6-azaspiro[2.5]octane-1-carboxamide
• IUPAC传统名: N-(furan-2-ylmethyl)-6-[(2-phenyl-1,3-thiazol-5-yl)methyl]-6-azaspiro[2.5]octane-1-carboxamide
• 别名: N-(2-furylmethyl)-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: 13.460263
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.3276739
• LogD (pH = 7.4): 2.091507
• Log P: 3.128549
• 摩尔折射率: 124.0206 cm^3
• 极化性: 44.52511 Å^3
• 极化表面积: 58.37 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: 2.72
• LOG S: -4.32
• 极化表面积: 58.37 Å^2
• 可自由旋转的化学键: 6