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

• ChemBase编号: 697685
• 分子式: C19H22FN3OS
• 平均质量: 359.4608832
• 单一同位素质量: 359.14676156
• SMILES: N1(C(=O)[C@@H]2CN(C[C@H]1CC2)CCc1cc(F)ccc1)Cc1ncsc1
• Canonical SMILES: Fc1cccc(c1)CCN1C[C@@H]2CC[C@H](C1)N(C2=O)Cc1ncsc1
• InChI: InChI=1S/C19H22FN3OS/c20-16-3-1-2-14(8-16)6-7-22-9-15-4-5-18(11-22)23(19(15)24)10-17-12-25-13-21-17/h1-3,8,12-13,15,18H,4-7,9-11H2/t15-,18+/m0/s1
• InChIKey: JAMKFYYIPPCXKW-MAUKXSAKSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-[2-(3-fluorophenyl)ethyl]-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-3-[2-(3-fluorophenyl)ethyl]-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-3-[2-(3-fluorophenyl)ethyl]-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): 0.23197855
• LogD (pH = 7.4): 1.9757134
• Log P: 2.5684133
• 摩尔折射率: 96.4156 cm^3
• 极化性: 36.99163 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: 1.96
• LOG S: -3.5
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 5