(1S,5R)-3-[(2E)-3-(4-fluorophenyl)prop-2-en-1-yl]-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 559999
• 分子式: C20H22FN3OS
• 平均质量: 371.4715832
• 单一同位素质量: 371.14676156
• SMILES: N1(C(=O)[C@@H]2CN(C[C@H]1CC2)C/C=C/c1ccc(F)cc1)Cc1ncsc1
• Canonical SMILES: Fc1ccc(cc1)/C=C/CN1C[C@@H]2CC[C@H](C1)N(C2=O)Cc1ncsc1
• InChI: InChI=1S/C20H22FN3OS/c21-17-6-3-15(4-7-17)2-1-9-23-10-16-5-8-19(12-23)24(20(16)25)11-18-13-26-14-22-18/h1-4,6-7,13-14,16,19H,5,8-12H2/b2-1+/t16-,19+/m0/s1
• InChIKey: IULZKHPEMFJLCR-MSBFXXJLSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-[(2E)-3-(4-fluorophenyl)prop-2-en-1-yl]-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-3-[(2E)-3-(4-fluorophenyl)prop-2-en-1-yl]-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-3-[(2E)-3-(4-fluorophenyl)prop-2-en-1-yl]-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: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.831648
• LogD (pH = 7.4): 2.4955282
• Log P: 2.8896677
• 摩尔折射率: 101.9792 cm^3
• 极化性: 38.727825 Å^3
• 极化表面积: 36.44 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: 3
• 质子供体: 0
• Log P: 2.19
• LOG S: -3.78
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 5