8-(2-methyl-4-phenyl-1,3-thiazole-5-carbonyl)-1-oxa-3,8-diazaspiro[4.6]undecan-2-one

• ChemBase编号: 488111
• 分子式: C19H21N3O3S
• 平均质量: 371.45334
• 单一同位素质量: 371.13036255
• SMILES: c1(c(nc(s1)C)c1ccccc1)C(=O)N1CCC2(OC(=O)NC2)CCC1
• Canonical SMILES: O=C1NCC2(O1)CCCN(CC2)C(=O)c1sc(nc1c1ccccc1)C
• InChI: InChI=1S/C19H21N3O3S/c1-13-21-15(14-6-3-2-4-7-14)16(26-13)17(23)22-10-5-8-19(9-11-22)12-20-18(24)25-19/h2-4,6-7H,5,8-12H2,1H3,(H,20,24)
• InChIKey: IJJVPJJROHSHIO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(2-methyl-4-phenyl-1,3-thiazole-5-carbonyl)-1-oxa-3,8-diazaspiro[4.6]undecan-2-one
• IUPAC传统名: 8-(2-methyl-4-phenyl-1,3-thiazole-5-carbonyl)-1-oxa-3,8-diazaspiro[4.6]undecan-2-one
• 别名: 8-[(2-methyl-4-phenyl-1,3-thiazol-5-yl)carbonyl]-1-oxa-3,8-diazaspiro[4.6]undecan-2-one

理论计算性质

JChem

• Acid pKa: 12.557442
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.1375191
• LogD (pH = 7.4): 2.13753
• Log P: 2.137533
• 摩尔折射率: 98.1416 cm^3
• 极化性: 38.853035 Å^3
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.17
• LOG S: -2.91
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 2