7-[(3-methylphenyl)methyl]-2-(1,3-thiazole-4-carbonyl)-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 767013
• 分子式: C20H23N3O2S
• 平均质量: 369.48052
• 单一同位素质量: 369.15109799
• SMILES: C12(C(=O)N(Cc3cc(ccc3)C)CCC2)CN(C(=O)c2ncsc2)CC1
• Canonical SMILES: Cc1cccc(c1)CN1CCCC2(C1=O)CCN(C2)C(=O)c1cscn1
• InChI: InChI=1S/C20H23N3O2S/c1-15-4-2-5-16(10-15)11-22-8-3-6-20(19(22)25)7-9-23(13-20)18(24)17-12-26-14-21-17/h2,4-5,10,12,14H,3,6-9,11,13H2,1H3
• InChIKey: WRLQGJLJKGXDFL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-[(3-methylphenyl)methyl]-2-(1,3-thiazole-4-carbonyl)-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 7-[(3-methylphenyl)methyl]-2-(1,3-thiazole-4-carbonyl)-2,7-diazaspiro[4.5]decan-6-one
• 别名: 7-(3-methylbenzyl)-2-(1,3-thiazol-4-ylcarbonyl)-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.5056844
• LogD (pH = 7.4): 2.5056849
• Log P: 2.5056849
• 摩尔折射率: 102.0329 cm^3
• 极化性: 38.649944 Å^3
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.58
• LOG S: -3.81
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 3