2-(2-methyl-1,3-thiazole-4-carbonyl)-7-(2-phenylethyl)-2,7-diazaspiro[4.5]decane

• ChemBase编号: 362621
• 分子式: C21H27N3OS
• 平均质量: 369.52358
• 单一同位素质量: 369.1874835
• SMILES: c1(nc(sc1)C)C(=O)N1CC2(CN(CCc3ccccc3)CCC2)CC1
• Canonical SMILES: Cc1scc(n1)C(=O)N1CCC2(C1)CCCN(C2)CCc1ccccc1
• InChI: InChI=1S/C21H27N3OS/c1-17-22-19(14-26-17)20(25)24-13-10-21(16-24)9-5-11-23(15-21)12-8-18-6-3-2-4-7-18/h2-4,6-7,14H,5,8-13,15-16H2,1H3
• InChIKey: JMMKCNHCNLWZSE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-methyl-1,3-thiazole-4-carbonyl)-7-(2-phenylethyl)-2,7-diazaspiro[4.5]decane
• IUPAC传统名: 2-(2-methyl-1,3-thiazole-4-carbonyl)-7-(2-phenylethyl)-2,7-diazaspiro[4.5]decane
• 别名: 2-[(2-methyl-1,3-thiazol-4-yl)carbonyl]-7-(2-phenylethyl)-2,7-diazaspiro[4.5]decane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.262818
• LogD (pH = 7.4): 1.2631085
• Log P: 2.9998627
• 摩尔折射率: 106.3561 cm^3
• 极化性: 40.709473 Å^3
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.93
• LOG S: -4.02
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 4