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

• ChemBase编号: 390264
• 分子式: C17H25N5O2S
• 平均质量: 363.4777
• 单一同位素质量: 363.17289607
• SMILES: N1(C(=O)[C@@H]2CN(CC(=O)N3CCNCC3)C[C@H]1CC2)Cc1ncsc1
• Canonical SMILES: O=C(N1CCNCC1)CN1C[C@@H]2CC[C@H](C1)N(C2=O)Cc1ncsc1
• InChI: InChI=1S/C17H25N5O2S/c23-16(21-5-3-18-4-6-21)10-20-7-13-1-2-15(9-20)22(17(13)24)8-14-11-25-12-19-14/h11-13,15,18H,1-10H2/t13-,15+/m0/s1
• InChIKey: QMRUAZZVMDTTNP-DZGCQCFKSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-[2-oxo-2-(piperazin-1-yl)ethyl]-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-3-[2-oxo-2-(piperazin-1-yl)ethyl]-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-3-(2-oxo-2-piperazin-1-ylethyl)-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: 1
• LogD (pH = 5.5): -4.725168
• LogD (pH = 7.4): -1.693291
• Log P: -1.0049585
• 摩尔折射率: 95.2872 cm^3
• 极化性: 37.21782 Å^3
• 极化表面积: 68.78 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: 1
• Log P: -0.56
• LOG S: -2.68
• 极化表面积: 68.78 Å^2
• 可自由旋转的化学键: 4