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

• ChemBase编号: 783451
• 分子式: C19H20N4O2S
• 平均质量: 368.4527
• 单一同位素质量: 368.1306969
• SMILES: c1(nc2c(o1)ccc(c2)C)N1C[C@H]2C(=O)N([C@@H](C1)CC2)Cc1ncsc1
• Canonical SMILES: Cc1ccc2c(c1)nc(o2)N1C[C@@H]2CC[C@H](C1)N(C2=O)Cc1ncsc1
• InChI: InChI=1S/C19H20N4O2S/c1-12-2-5-17-16(6-12)21-19(25-17)22-7-13-3-4-15(9-22)23(18(13)24)8-14-10-26-11-20-14/h2,5-6,10-11,13,15H,3-4,7-9H2,1H3/t13-,15+/m0/s1
• InChIKey: CUUAMRHWWOWTAF-DZGCQCFKSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 摩尔折射率: 98.5097 cm^3
• 极化性: 38.582092 Å^3
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.8478358
• LogD (pH = 7.4): 2.8479862
• Log P: 2.8479881

Provided by Chembridge

• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 4
• 质子供体: 0
• Log P: 2.2
• LOG S: -3.77