2-[2-(1H-imidazol-4-yl)ethyl]-9-(2-methyl-1,3-thiazole-4-carbonyl)-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 657551
• 分子式: C19H25N5O2S
• 平均质量: 387.4991
• 单一同位素质量: 387.17289607
• SMILES: c1(nc(sc1)C)C(=O)N1CCC2(CN(C(=O)CC2)CCc2nc[nH]c2)CC1
• Canonical SMILES: O=C1CCC2(CN1CCc1c[nH]cn1)CCN(CC2)C(=O)c1csc(n1)C
• InChI: InChI=1S/C19H25N5O2S/c1-14-22-16(11-27-14)18(26)23-8-5-19(6-9-23)4-2-17(25)24(12-19)7-3-15-10-20-13-21-15/h10-11,13H,2-9,12H2,1H3,(H,20,21)
• InChIKey: XBZZGRZZSAQAEF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(1H-imidazol-4-yl)ethyl]-9-(2-methyl-1,3-thiazole-4-carbonyl)-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-[2-(1H-imidazol-4-yl)ethyl]-9-(2-methyl-1,3-thiazole-4-carbonyl)-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 2-[2-(1H-imidazol-4-yl)ethyl]-9-[(2-methyl-1,3-thiazol-4-yl)carbonyl]-2,9-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• Acid pKa: 13.101818
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.5410465
• LogD (pH = 7.4): 0.19597125
• Log P: 0.24797714
• 摩尔折射率: 103.1136 cm^3
• 极化性: 39.19303 Å^3
• 极化表面积: 82.19 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: 4
• 质子供体: 1
• Log P: -0.67
• LOG S: -2.76
• 极化表面积: 82.19 Å^2
• 可自由旋转的化学键: 4