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

• ChemBase编号: 395552
• 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)Cc1cnccc1
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)Cc1cccnc1)CCc1csc(n1)N
• InChI: InChI=1S/C19H25N5OS/c20-19-22-16(13-26-19)4-6-18(25)24-11-15-3-5-17(24)12-23(10-15)9-14-2-1-7-21-8-14/h1-2,7-8,13,15,17H,3-6,9-12H2,(H2,20,22)/t15-,17+/m0/s1
• InChIKey: SYOPCRJRSGTCAG-DOTOQJQBSA-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-3-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-3-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]propan-1-one
• 别名: 4-{3-oxo-3-[(1S*,5R*)-3-(pyridin-3-ylmethyl)-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): -1.6227673
• LogD (pH = 7.4): 0.2101973
• Log P: 1.0080115
• 摩尔折射率: 102.8677 cm^3
• 极化性: 39.470867 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