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

• ChemBase编号: 609096
• 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(C(=O)c3nc(nc(c3)C)C)C[C@H]1CC2)Cc1ncsc1
• Canonical SMILES: Cc1nc(C)nc(c1)C(=O)N1C[C@@H]2CC[C@H](C1)N(C2=O)Cc1ncsc1
• InChI: InChI=1S/C18H21N5O2S/c1-11-5-16(21-12(2)20-11)18(25)22-6-13-3-4-15(8-22)23(17(13)24)7-14-9-26-10-19-14/h5,9-10,13,15H,3-4,6-8H2,1-2H3/t13-,15+/m0/s1
• InChIKey: NCQSHOXHWJMQMV-DZGCQCFKSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.6007933
• LogD (pH = 7.4): 0.6010573
• Log P: 0.6010606
• 摩尔折射率: 97.2815 cm^3
• 极化性: 36.842236 Å^3
• 极化表面积: 79.29 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: 5
• 质子供体: 0
• Log P: -0.6
• LOG S: -2.71
• 极化表面积: 79.29 Å^2
• 可自由旋转的化学键: 3