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

• ChemBase编号: 509841
• 分子式: C17H19N5O2S
• 平均质量: 357.43006
• 单一同位素质量: 357.12594587
• SMILES: N1(C(=O)[C@@H]2CN(C(=O)c3c(ncnc3)C)C[C@H]1CC2)Cc1ncsc1
• Canonical SMILES: O=C1[C@H]2CC[C@@H](N1Cc1ncsc1)CN(C2)C(=O)c1cncnc1C
• InChI: InChI=1S/C17H19N5O2S/c1-11-15(4-18-9-19-11)17(24)21-5-12-2-3-14(7-21)22(16(12)23)6-13-8-25-10-20-13/h4,8-10,12,14H,2-3,5-7H2,1H3/t12-,14+/m0/s1
• InChIKey: SIKKOEVXWYVTPT-GXTWGEPZSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-(4-methylpyrimidine-5-carbonyl)-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-3-(4-methylpyrimidine-5-carbonyl)-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-3-[(4-methylpyrimidin-5-yl)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): -0.29866022
• LogD (pH = 7.4): -0.2984965
• Log P: -0.2984944
• 摩尔折射率: 93.0291 cm^3
• 极化性: 35.08311 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: -1.48
• LOG S: -1.85
• 极化表面积: 79.29 Å^2
• 可自由旋转的化学键: 3