1-(2-oxo-2-{4-[1-(1,3-thiazol-4-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}ethyl)pyrrolidin-2-one

• ChemBase编号: 340446
• 分子式: C18H23N5O2S
• 平均质量: 373.47252
• 单一同位素质量: 373.157246
• SMILES: n1(c(ncc1)C1CCN(C(=O)CN2C(=O)CCC2)CC1)Cc1ncsc1
• Canonical SMILES: O=C(N1CCC(CC1)c1nccn1Cc1cscn1)CN1CCCC1=O
• InChI: InChI=1S/C18H23N5O2S/c24-16-2-1-6-22(16)11-17(25)21-7-3-14(4-8-21)18-19-5-9-23(18)10-15-12-26-13-20-15/h5,9,12-14H,1-4,6-8,10-11H2
• InChIKey: KGPYOGYCIPZJIM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-oxo-2-{4-[1-(1,3-thiazol-4-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}ethyl)pyrrolidin-2-one
• IUPAC传统名: 1-(2-oxo-2-{4-[1-(1,3-thiazol-4-ylmethyl)imidazol-2-yl]piperidin-1-yl}ethyl)pyrrolidin-2-one
• 别名: 1-(2-oxo-2-{4-[1-(1,3-thiazol-4-ylmethyl)-1H-imidazol-2-yl]-1-piperidinyl}ethyl)-2-pyrrolidinone

理论计算性质

JChem

• Acid pKa: 19.478878
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.9298889
• LogD (pH = 7.4): -0.30222273
• Log P: -0.27482966
• 摩尔折射率: 98.242 cm^3
• 极化性: 37.55172 Å^3
• 极化表面积: 71.33 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: 0
• Log P: -0.61
• LOG S: -2.71
• 极化表面积: 71.33 Å^2
• 可自由旋转的化学键: 5