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

• ChemBase编号: 696882
• 分子式: C18H22N6O2S
• 平均质量: 386.47128
• 单一同位素质量: 386.15249497
• SMILES: N1(C(=O)c2nccnc2)C[C@@H]2N(C(=O)CCc3nc(sc3)N)C[C@H](C1)CC2
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)C(=O)c1cnccn1)CCc1csc(n1)N
• InChI: InChI=1S/C18H22N6O2S/c19-18-22-13(11-27-18)2-4-16(25)24-9-12-1-3-14(24)10-23(8-12)17(26)15-7-20-5-6-21-15/h5-7,11-12,14H,1-4,8-10H2,(H2,19,22)/t12-,14+/m0/s1
• InChIKey: XPNFFTJITMECKE-GXTWGEPZSA-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-(pyrazine-2-carbonyl)-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-(pyrazine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]propan-1-one
• 别名: 4-{3-oxo-3-[(1S*,5R*)-3-(pyrazin-2-ylcarbonyl)-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: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.5283348
• LogD (pH = 7.4): -0.46804404
• Log P: -0.46721494
• 摩尔折射率: 100.6679 cm^3
• 极化性: 38.140545 Å^3
• 极化表面积: 105.31 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: 5
• 质子供体: 1
• Log P: -0.64
• LOG S: -2.78
• 极化表面积: 105.31 Å^2
• 可自由旋转的化学键: 4