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

• ChemBase编号: 685976
• 分子式: C18H23N5OS
• 平均质量: 357.47312
• 单一同位素质量: 357.16233138
• SMILES: N1([C@H]2CN(c3ncccn3)C[C@@H](C1)CC2)C(=O)CCc1c(ncs1)C
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)c1ncccn1)CCc1scnc1C
• InChI: InChI=1S/C18H23N5OS/c1-13-16(25-12-21-13)5-6-17(24)23-10-14-3-4-15(23)11-22(9-14)18-19-7-2-8-20-18/h2,7-8,12,14-15H,3-6,9-11H2,1H3/t14-,15+/m0/s1
• InChIKey: KBPMNHXVBLXDKD-LSDHHAIUSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-methyl-1,3-thiazol-5-yl)-1-[(1S,5R)-3-(pyrimidin-2-yl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]propan-1-one
• IUPAC传统名: 3-(4-methyl-1,3-thiazol-5-yl)-1-[(1S,5R)-3-(pyrimidin-2-yl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]propan-1-one
• 别名: (1S*,5R*)-6-[3-(4-methyl-1,3-thiazol-5-yl)propanoyl]-3-(2-pyrimidinyl)-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• LogD (pH = 7.4): 1.6821449
• Log P: 1.6821762
• 摩尔折射率: 98.3005 cm^3
• 极化性: 37.00208 Å^3
• 极化表面积: 62.22 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.6796885

Provided by Chembridge

• Log P: 2.08
• LOG S: -3.58
• 极化表面积: 62.22 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 4
• 质子供体: 0