8-(4-methyl-1,3-thiazole-5-carbonyl)-3-phenyl-1,8-diazaspiro[4.5]decan-2-one

• ChemBase编号: 654572
• 分子式: C19H21N3O2S
• 平均质量: 355.45394
• 单一同位素质量: 355.13544793
• SMILES: c1(C(=O)N2CCC3(NC(=O)C(C3)c3ccccc3)CC2)c(ncs1)C
• Canonical SMILES: O=C1NC2(CC1c1ccccc1)CCN(CC2)C(=O)c1scnc1C
• InChI: InChI=1S/C19H21N3O2S/c1-13-16(25-12-20-13)18(24)22-9-7-19(8-10-22)11-15(17(23)21-19)14-5-3-2-4-6-14/h2-6,12,15H,7-11H2,1H3,(H,21,23)
• InChIKey: AVGJSFLJOBNSRO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(4-methyl-1,3-thiazole-5-carbonyl)-3-phenyl-1,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 8-(4-methyl-1,3-thiazole-5-carbonyl)-3-phenyl-1,8-diazaspiro[4.5]decan-2-one
• 别名: 8-[(4-methyl-1,3-thiazol-5-yl)carbonyl]-3-phenyl-1,8-diazaspiro[4.5]decan-2-one

理论计算性质

JChem

• Acid pKa: 13.657243
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.0514128
• LogD (pH = 7.4): 1.0514265
• Log P: 1.0514269
• 摩尔折射率: 96.7938 cm^3
• 极化性: 36.812428 Å^3
• 极化表面积: 62.3 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: 3
• 质子供体: 1
• Log P: -0.38
• LOG S: -2.78
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 2