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

• ChemBase编号: 509706
• 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)c3cnc(nc3)CC)C[C@H]1CC2)Cc1ncsc1
• Canonical SMILES: CCc1ncc(cn1)C(=O)N1C[C@@H]2CC[C@H](C1)N(C2=O)Cc1ncsc1
• InChI: InChI=1S/C18H21N5O2S/c1-2-16-19-5-13(6-20-16)17(24)22-7-12-3-4-15(9-22)23(18(12)25)8-14-10-26-11-21-14/h5-6,10-12,15H,2-4,7-9H2,1H3/t12-,15+/m0/s1
• InChIKey: VXWWAQMPNLDCDE-SWLSCSKDSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-(2-ethylpyrimidine-5-carbonyl)-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-3-(2-ethylpyrimidine-5-carbonyl)-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-3-[(2-ethyl-5-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): 0.66201395
• LogD (pH = 7.4): 0.6621874
• Log P: 0.6621896
• 摩尔折射率: 97.6889 cm^3
• 极化性: 36.912495 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: -1.12
• LOG S: -2.26
• 极化表面积: 79.29 Å^2
• 可自由旋转的化学键: 4