2-[2-(1H-imidazol-4-yl)ethyl]-9-(5-propyl-1,3,4-thiadiazol-2-yl)-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 434647
• 分子式: C19H28N6OS
• 平均质量: 388.53022
• 单一同位素质量: 388.20453055
• SMILES: c1(sc(nn1)CCC)N1CCC2(CN(C(=O)CC2)CCc2nc[nH]c2)CC1
• Canonical SMILES: CCCc1nnc(s1)N1CCC2(CC1)CCC(=O)N(C2)CCc1c[nH]cn1
• InChI: InChI=1S/C19H28N6OS/c1-2-3-16-22-23-18(27-16)24-10-7-19(8-11-24)6-4-17(26)25(13-19)9-5-15-12-20-14-21-15/h12,14H,2-11,13H2,1H3,(H,20,21)
• InChIKey: GFWCTAKTYAYMRN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(1H-imidazol-4-yl)ethyl]-9-(5-propyl-1,3,4-thiadiazol-2-yl)-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-[2-(1H-imidazol-4-yl)ethyl]-9-(5-propyl-1,3,4-thiadiazol-2-yl)-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 2-[2-(1H-imidazol-4-yl)ethyl]-9-(5-propyl-1,3,4-thiadiazol-2-yl)-2,9-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• Acid pKa: 13.101818
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.8287472
• LogD (pH = 7.4): 1.5657799
• Log P: 1.617786
• 摩尔折射率: 107.8664 cm^3
• 极化性: 40.27408 Å^3
• 极化表面积: 78.01 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.98
• LOG S: -2.86
• 极化表面积: 78.01 Å^2
• 可自由旋转的化学键: 6