2-[2-(1H-imidazol-4-yl)ethyl]-8-(2-methyl-1,3-thiazole-4-carbonyl)-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 325618
• 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)N1CC2(CN(C(=O)CC2)CCc2nc[nH]c2)CCC1
• Canonical SMILES: Cc1scc(n1)C(=O)N1CCCC2(C1)CCC(=O)N(C2)CCc1nc[nH]c1
• InChI: InChI=1S/C19H25N5O2S/c1-14-22-16(10-27-14)18(26)24-7-2-5-19(12-24)6-3-17(25)23(11-19)8-4-15-9-20-13-21-15/h9-10,13H,2-8,11-12H2,1H3,(H,20,21)
• InChIKey: QMPJIVHQNABYEE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(1H-imidazol-4-yl)ethyl]-8-(2-methyl-1,3-thiazole-4-carbonyl)-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-[2-(1H-imidazol-4-yl)ethyl]-8-(2-methyl-1,3-thiazole-4-carbonyl)-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 2-[2-(1H-imidazol-4-yl)ethyl]-8-[(2-methyl-1,3-thiazol-4-yl)carbonyl]-2,8-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): -0.38513908
• LogD (pH = 7.4): 0.3518787
• Log P: 0.4038846
• 摩尔折射率: 102.9596 cm^3
• 极化性: 39.193035 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: -0.54
• LOG S: -2.87
• 极化表面积: 82.19 Å^2
• 可自由旋转的化学键: 4