(1S,5R)-3-(5-acetyl-4-methylpyrimidin-2-yl)-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 561327
• 分子式: C18H21N5O2S
• 平均质量: 371.45664
• 单一同位素质量: 371.14159594
• SMILES: N1(C(=O)[C@@H]2CN(c3nc(c(cn3)C(=O)C)C)C[C@H]1CC2)Cc1ncsc1
• Canonical SMILES: O=C1[C@H]2CC[C@@H](N1Cc1ncsc1)CN(C2)c1ncc(c(n1)C)C(=O)C
• InChI: InChI=1S/C18H21N5O2S/c1-11-16(12(2)24)5-19-18(21-11)22-6-13-3-4-15(8-22)23(17(13)25)7-14-9-26-10-20-14/h5,9-10,13,15H,3-4,6-8H2,1-2H3/t13-,15+/m0/s1
• InChIKey: ZEDIRGNTFJXWNA-DZGCQCFKSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-(5-acetyl-4-methylpyrimidin-2-yl)-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-3-(5-acetyl-4-methylpyrimidin-2-yl)-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-3-(5-acetyl-4-methylpyrimidin-2-yl)-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

理论计算性质

JChem

• Acid pKa: 15.753198
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.7465745
• LogD (pH = 7.4): 0.7479727
• Log P: 0.74799055
• 摩尔折射率: 98.9347 cm^3
• 极化性: 37.10305 Å^3
• 极化表面积: 79.29 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: 0
• Log P: 1.16
• LOG S: -2.9
• 极化表面积: 79.29 Å^2
• 可自由旋转的化学键: 4