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

• ChemBase编号: 321577
• 分子式: C24H31N3O2S
• 平均质量: 425.58684
• 单一同位素质量: 425.21369825
• SMILES: c1(nc(sc1)C)C(=O)NCC1OC2(CCN(C/C(=C/c3ccccc3)/C)CC2)CC1
• Canonical SMILES: C/C(=C\c1ccccc1)/CN1CCC2(CC1)CCC(O2)CNC(=O)c1csc(n1)C
• InChI: InChI=1S/C24H31N3O2S/c1-18(14-20-6-4-3-5-7-20)16-27-12-10-24(11-13-27)9-8-21(29-24)15-25-23(28)22-17-30-19(2)26-22/h3-7,14,17,21H,8-13,15-16H2,1-2H3,(H,25,28)/b18-14+
• InChIKey: QJXCRRGZDGFSDG-NBVRZTHBSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.6124325
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.0097540645
• LogD (pH = 7.4): 1.6087977
• Log P: 3.162184
• 摩尔折射率: 122.1188 cm^3
• 极化性: 46.835766 Å^3
• 极化表面积: 54.46 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: 4.24
• LOG S: -6.27
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 6