(2S)-2-amino-3-(1H-imidazol-4-yl)-1-{4-[1-(1,3-thiazol-4-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}propan-1-one

• ChemBase编号: 852601
• 分子式: C18H23N7OS
• 平均质量: 385.48652
• 单一同位素质量: 385.16847939
• SMILES: n1(c(ncc1)C1CCN(C(=O)[C@H](Cc2nc[nH]c2)N)CC1)Cc1ncsc1
• Canonical SMILES: N[C@H](C(=O)N1CCC(CC1)c1nccn1Cc1ncsc1)Cc1nc[nH]c1
• InChI: InChI=1S/C18H23N7OS/c19-16(7-14-8-20-11-22-14)18(26)24-4-1-13(2-5-24)17-21-3-6-25(17)9-15-10-27-12-23-15/h3,6,8,10-13,16H,1-2,4-5,7,9,19H2,(H,20,22)/t16-/m0/s1
• InChIKey: IIQTUBBTSHKXJH-INIZCTEOSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.09211
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.7483497
• LogD (pH = 7.4): -1.0130544
• Log P: -0.4079113
• 摩尔折射率: 102.4961 cm^3
• 极化性: 39.454403 Å^3
• 极化表面积: 105.72 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: 5
• 质子供体: 2
• Log P: -1.01
• LOG S: -2.45
• 极化表面积: 105.72 Å^2
• 可自由旋转的化学键: 6