N-[(8-{[4-(furan-2-yl)phenyl]methyl}-1-oxa-8-azaspiro[4.5]decan-2-yl)methyl]-2-methyl-1,3-thiazole-4-carboxamide

• ChemBase编号: 352291
• 分子式: C25H29N3O3S
• 平均质量: 451.58106
• 单一同位素质量: 451.1929628
• SMILES: c1(nc(sc1)C)C(=O)NCC1OC2(CCN(Cc3ccc(c4occc4)cc3)CC2)CC1
• Canonical SMILES: Cc1scc(n1)C(=O)NCC1CCC2(O1)CCN(CC2)Cc1ccc(cc1)c1ccco1
• InChI: InChI=1S/C25H29N3O3S/c1-18-27-22(17-32-18)24(29)26-15-21-8-9-25(31-21)10-12-28(13-11-25)16-19-4-6-20(7-5-19)23-3-2-14-30-23/h2-7,14,17,21H,8-13,15-16H2,1H3,(H,26,29)
• InChIKey: BDRWZAJMUWFBEB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(8-{[4-(furan-2-yl)phenyl]methyl}-1-oxa-8-azaspiro[4.5]decan-2-yl)methyl]-2-methyl-1,3-thiazole-4-carboxamide
• IUPAC传统名: N-[(8-{[4-(furan-2-yl)phenyl]methyl}-1-oxa-8-azaspiro[4.5]decan-2-yl)methyl]-2-methyl-1,3-thiazole-4-carboxamide
• 别名: N-({8-[4-(2-furyl)benzyl]-1-oxa-8-azaspiro[4.5]dec-2-yl}methyl)-2-methyl-1,3-thiazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 14.612432
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.053810764
• LogD (pH = 7.4): 1.782296
• Log P: 3.016379
• 摩尔折射率: 125.0453 cm^3
• 极化性: 49.28942 Å^3
• 极化表面积: 67.6 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: 4.53
• LOG S: -6.61
• 极化表面积: 67.6 Å^2
• 可自由旋转的化学键: 6