N-({8-benzyl-1-oxa-8-azaspiro[4.5]decan-2-yl}methyl)-2-[(5Z)-2,4-dioxo-1,3-thiazolidin-5-ylidene]acetamide

• ChemBase编号: 756922
• 分子式: C21H25N3O4S
• 平均质量: 415.5059
• 单一同位素质量: 415.1565773
• SMILES: N1C(=O)S/C(=C\C(=O)NCC2OC3(CCN(Cc4ccccc4)CC3)CC2)/C1=O
• Canonical SMILES: O=C1NC(=O)/C(=C/C(=O)NCC2CCC3(O2)CCN(CC3)Cc2ccccc2)/S1
• InChI: InChI=1S/C21H25N3O4S/c25-18(12-17-19(26)23-20(27)29-17)22-13-16-6-7-21(28-16)8-10-24(11-9-21)14-15-4-2-1-3-5-15/h1-5,12,16H,6-11,13-14H2,(H,22,25)(H,23,26,27)/b17-12-
• InChIKey: KMESKSYXDIOSLA-ATVHPVEESA-N

名称和登记号

名称

• IUPAC标准名: N-({8-benzyl-1-oxa-8-azaspiro[4.5]decan-2-yl}methyl)-2-[(5Z)-2,4-dioxo-1,3-thiazolidin-5-ylidene]acetamide
• IUPAC传统名: N-({8-benzyl-1-oxa-8-azaspiro[4.5]decan-2-yl}methyl)-2-[(5Z)-2,4-dioxo-1,3-thiazolidin-5-ylidene]acetamide
• 别名: (2Z)-N-[(8-benzyl-1-oxa-8-azaspiro[4.5]dec-2-yl)methyl]-2-(2,4-dioxo-1,3-thiazolidin-5-ylidene)acetamide

理论计算性质

JChem

• Acid pKa: 7.8194575
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.822881
• LogD (pH = 7.4): -0.22851387
• Log P: 0.074564286
• 摩尔折射率: 112.695 cm^3
• 极化性: 43.369026 Å^3
• 极化表面积: 87.74 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.39
• LOG S: -4.3
• 极化表面积: 87.74 Å^2
• 可自由旋转的化学键: 5