3-(2-amino-1,3-thiazol-4-yl)-1-[(1S,5R)-3-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]propan-1-one

• ChemBase编号: 784763
• 分子式: C19H25N5OS
• 平均质量: 371.4997
• 单一同位素质量: 371.17798145
• SMILES: N1(C(=O)CCc2nc(sc2)N)[C@H]2CN(C[C@@H](C1)CC2)Cc1ncccc1
• Canonical SMILES: Nc1scc(n1)CCC(=O)N1C[C@H]2CC[C@@H]1CN(C2)Cc1ccccn1
• InChI: InChI=1S/C19H25N5OS/c20-19-22-16(13-26-19)5-7-18(25)24-10-14-4-6-17(24)12-23(9-14)11-15-3-1-2-8-21-15/h1-3,8,13-14,17H,4-7,9-12H2,(H2,20,22)/t14-,17+/m0/s1
• InChIKey: ITCAIVSUGZRWOF-WMLDXEAASA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-amino-1,3-thiazol-4-yl)-1-[(1S,5R)-3-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]propan-1-one
• IUPAC传统名: 3-(2-amino-1,3-thiazol-4-yl)-1-[(1S,5R)-3-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]propan-1-one
• 别名: 4-{3-oxo-3-[(1S*,5R*)-3-(2-pyridinylmethyl)-3,6-diazabicyclo[3.2.2]non-6-yl]propyl}-1,3-thiazol-2-amine

理论计算性质

JChem

• Acid pKa: 16.73421
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.82563305
• LogD (pH = 7.4): 0.8080847
• Log P: 1.0894834
• 摩尔折射率: 102.3455 cm^3
• 极化性: 39.471695 Å^3
• 极化表面积: 75.35 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: 1
• Log P: 0.8
• LOG S: -1.29
• 极化表面积: 75.35 Å^2
• 可自由旋转的化学键: 5