1-methyl-9-(4-phenyl-1,3-thiazole-2-carbonyl)-1,4,9-triazaspiro[5.5]undecan-5-one

• ChemBase编号: 340987
• 分子式: C19H22N4O2S
• 平均质量: 370.46858
• 单一同位素质量: 370.14634696
• SMILES: c1(nc(cs1)c1ccccc1)C(=O)N1CCC2(C(=O)NCCN2C)CC1
• Canonical SMILES: CN1CCNC(=O)C21CCN(CC2)C(=O)c1scc(n1)c1ccccc1
• InChI: InChI=1S/C19H22N4O2S/c1-22-12-9-20-18(25)19(22)7-10-23(11-8-19)17(24)16-21-15(13-26-16)14-5-3-2-4-6-14/h2-6,13H,7-12H2,1H3,(H,20,25)
• InChIKey: JGBDYWYIOREABQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-9-(4-phenyl-1,3-thiazole-2-carbonyl)-1,4,9-triazaspiro[5.5]undecan-5-one
• IUPAC传统名: 1-methyl-9-(4-phenyl-1,3-thiazole-2-carbonyl)-1,4,9-triazaspiro[5.5]undecan-5-one
• 别名: 1-methyl-9-[(4-phenyl-1,3-thiazol-2-yl)carbonyl]-1,4,9-triazaspiro[5.5]undecan-5-one

理论计算性质

JChem

• Acid pKa: 13.676033
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.1880177
• LogD (pH = 7.4): 1.255001
• Log P: 1.3187966
• 摩尔折射率: 100.705 cm^3
• 极化性: 39.75789 Å^3
• 极化表面积: 65.54 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: 0.77
• LOG S: -2.56
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 2