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

• ChemBase编号: 565768
• 分子式: C16H19N5O2S
• 平均质量: 345.41936
• 单一同位素质量: 345.12594587
• SMILES: N1(C(=O)[C@@H]2CN(C(=O)c3cn(nc3)C)C[C@H]1CC2)Cc1ncsc1
• Canonical SMILES: Cn1ncc(c1)C(=O)N1C[C@@H]2CC[C@H](C1)N(C2=O)Cc1ncsc1
• InChI: InChI=1S/C16H19N5O2S/c1-19-5-12(4-18-19)15(22)20-6-11-2-3-14(8-20)21(16(11)23)7-13-9-24-10-17-13/h4-5,9-11,14H,2-3,6-8H2,1H3/t11-,14+/m0/s1
• InChIKey: IHDXHOAMDNANGW-SMDDNHRTSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-(1-methyl-1H-pyrazole-4-carbonyl)-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-3-(1-methylpyrazole-4-carbonyl)-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-3-[(1-methyl-1H-pyrazol-4-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: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.07865148
• LogD (pH = 7.4): -0.07849614
• Log P: -0.07849416
• 摩尔折射率: 100.6767 cm^3
• 极化性: 33.691227 Å^3
• 极化表面积: 71.33 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: 4
• 质子供体: 0
• Log P: -1.56
• LOG S: -1.7
• 极化表面积: 71.33 Å^2
• 可自由旋转的化学键: 3