1-[7-(cyclohexylmethyl)-2,7-diazaspiro[4.5]decan-2-yl]-2-(2-methyl-1,3-thiazol-4-yl)ethan-1-one

• ChemBase编号: 604673
• 分子式: C21H33N3OS
• 平均质量: 375.57122
• 单一同位素质量: 375.23443369
• SMILES: N1(C(=O)Cc2nc(sc2)C)CC2(CN(CC3CCCCC3)CCC2)CC1
• Canonical SMILES: O=C(N1CCC2(C1)CCCN(C2)CC1CCCCC1)Cc1csc(n1)C
• InChI: InChI=1S/C21H33N3OS/c1-17-22-19(14-26-17)12-20(25)24-11-9-21(16-24)8-5-10-23(15-21)13-18-6-3-2-4-7-18/h14,18H,2-13,15-16H2,1H3
• InChIKey: SVDLXONCLRDHOT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[7-(cyclohexylmethyl)-2,7-diazaspiro[4.5]decan-2-yl]-2-(2-methyl-1,3-thiazol-4-yl)ethan-1-one
• IUPAC传统名: 1-[7-(cyclohexylmethyl)-2,7-diazaspiro[4.5]decan-2-yl]-2-(2-methyl-1,3-thiazol-4-yl)ethanone
• 别名: 7-(cyclohexylmethyl)-2-[(2-methyl-1,3-thiazol-4-yl)acetyl]-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): -0.3878014
• LogD (pH = 7.4): 0.44962412
• Log P: 3.081177
• 摩尔折射率: 106.7849 cm^3
• 极化性: 41.714718 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: 4.88
• LOG S: -3.76
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 4