N-(3-cyanothiophen-2-yl)-3-{[(3S)-3-hydroxypyrrolidin-1-yl]methyl}benzamide

• ChemBase编号: 591244
• 分子式: C17H17N3O2S
• 平均质量: 327.40078
• 单一同位素质量: 327.1041478
• SMILES: c1(c(C#N)ccs1)NC(=O)c1cc(CN2C[C@H](CC2)O)ccc1
• Canonical SMILES: N#Cc1ccsc1NC(=O)c1cccc(c1)CN1CC[C@@H](C1)O
• InChI: InChI=1S/C17H17N3O2S/c18-9-14-5-7-23-17(14)19-16(22)13-3-1-2-12(8-13)10-20-6-4-15(21)11-20/h1-3,5,7-8,15,21H,4,6,10-11H2,(H,19,22)/t15-/m0/s1
• InChIKey: KUXDERWFKJUYJC-HNNXBMFYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-cyanothiophen-2-yl)-3-{[(3S)-3-hydroxypyrrolidin-1-yl]methyl}benzamide
• IUPAC传统名: N-(3-cyanothiophen-2-yl)-3-{[(3S)-3-hydroxypyrrolidin-1-yl]methyl}benzamide
• 别名: N-(3-cyano-2-thienyl)-3-{[(3S)-3-hydroxypyrrolidin-1-yl]methyl}benzamide

理论计算性质

JChem

• Acid pKa: 11.195794
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.26099887
• LogD (pH = 7.4): 1.4809245
• Log P: 2.0671613
• 摩尔折射率: 90.9804 cm^3
• 极化性: 34.06904 Å^3
• 极化表面积: 76.36 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: 2
• Log P: 0.93
• LOG S: -2.65
• 极化表面积: 76.36 Å^2
• 可自由旋转的化学键: 4