(1S,6R)-3-methyl-9-{[2-(morpholin-4-yl)-1,3-thiazol-5-yl]methyl}-3,9-diazabicyclo[4.2.1]nonan-4-one

• ChemBase编号: 345434
• 分子式: C16H24N4O2S
• 平均质量: 336.45236
• 单一同位素质量: 336.16199703
• SMILES: c1(ncc(s1)CN1[C@H]2CC(=O)N(C[C@@H]1CC2)C)N1CCOCC1
• Canonical SMILES: O=C1C[C@H]2CC[C@@H](CN1C)N2Cc1cnc(s1)N1CCOCC1
• InChI: InChI=1S/C16H24N4O2S/c1-18-10-13-3-2-12(8-15(18)21)20(13)11-14-9-17-16(23-14)19-4-6-22-7-5-19/h9,12-13H,2-8,10-11H2,1H3/t12-,13+/m1/s1
• InChIKey: GPGUXNPJTDACQE-OLZOCXBDSA-N

名称和登记号

名称

• IUPAC标准名: (1S,6R)-3-methyl-9-{[2-(morpholin-4-yl)-1,3-thiazol-5-yl]methyl}-3,9-diazabicyclo[4.2.1]nonan-4-one
• IUPAC传统名: (1S,6R)-3-methyl-9-{[2-(morpholin-4-yl)-1,3-thiazol-5-yl]methyl}-3,9-diazabicyclo[4.2.1]nonan-4-one
• 别名: (1S*,6R*)-3-methyl-9-[(2-morpholin-4-yl-1,3-thiazol-5-yl)methyl]-3,9-diazabicyclo[4.2.1]nonan-4-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.9070059
• LogD (pH = 7.4): -0.16029187
• Log P: 0.9888804
• 摩尔折射率: 89.8816 cm^3
• 极化性: 34.465202 Å^3
• 极化表面积: 48.91 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: -0.88
• LOG S: -2.21
• 极化表面积: 48.91 Å^2
• 可自由旋转的化学键: 3