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

• ChemBase编号: 437258
• 分子式: C21H23N5OS
• 平均质量: 393.50522
• 单一同位素质量: 393.16233138
• SMILES: N1(C(=O)[C@@H]2CN(C[C@H]1CC2)Cc1cn(nc1)c1ccccc1)Cc1ncsc1
• Canonical SMILES: O=C1[C@H]2CC[C@@H](N1Cc1ncsc1)CN(C2)Cc1cnn(c1)c1ccccc1
• InChI: InChI=1S/C21H23N5OS/c27-21-17-6-7-20(25(21)12-18-14-28-15-22-18)13-24(11-17)9-16-8-23-26(10-16)19-4-2-1-3-5-19/h1-5,8,10,14-15,17,20H,6-7,9,11-13H2/t17-,20+/m0/s1
• InChIKey: VGEDBKTUSMUQKU-FXAWDEMLSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-[(1-phenyl-1H-pyrazol-4-yl)methyl]-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-3-[(1-phenylpyrazol-4-yl)methyl]-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-3-[(1-phenyl-1H-pyrazol-4-yl)methyl]-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): 0.3013342
• LogD (pH = 7.4): 1.9078549
• Log P: 2.2228687
• 摩尔折射率: 109.8059 cm^3
• 极化性: 42.618122 Å^3
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.39
• LOG S: -3.26
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 5