8-[4-(hydroxymethyl)-1,3-thiazol-2-yl]-2-[2-(1H-imidazol-4-yl)ethyl]-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 614642
• 分子式: C18H25N5O2S
• 平均质量: 375.4884
• 单一同位素质量: 375.17289607
• SMILES: c1(nc(cs1)CO)N1CC2(CN(C(=O)CC2)CCc2nc[nH]c2)CCC1
• Canonical SMILES: OCc1csc(n1)N1CCCC2(C1)CCC(=O)N(C2)CCc1nc[nH]c1
• InChI: InChI=1S/C18H25N5O2S/c24-9-15-10-26-17(21-15)23-6-1-4-18(12-23)5-2-16(25)22(11-18)7-3-14-8-19-13-20-14/h8,10,13,24H,1-7,9,11-12H2,(H,19,20)
• InChIKey: WIFFBVIOXBSOBN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[4-(hydroxymethyl)-1,3-thiazol-2-yl]-2-[2-(1H-imidazol-4-yl)ethyl]-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 8-[4-(hydroxymethyl)-1,3-thiazol-2-yl]-2-[2-(1H-imidazol-4-yl)ethyl]-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 8-[4-(hydroxymethyl)-1,3-thiazol-2-yl]-2-[2-(1H-imidazol-4-yl)ethyl]-2,8-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• Acid pKa: 13.049002
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.08583876
• LogD (pH = 7.4): 0.6513845
• Log P: 0.7033931
• 摩尔折射率: 100.2147 cm^3
• 极化性: 38.168934 Å^3
• 极化表面积: 85.35 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.74
• LOG S: -2.61
• 极化表面积: 85.35 Å^2
• 可自由旋转的化学键: 5