(3S,5S,9R)-5-({[4-(4-fluorophenyl)-1,3-thiazol-2-yl]methyl}amino)-1,7-diazatricyclo[7.3.0.03,7]dodecane-2,8-dione

• ChemBase编号: 450447
• 分子式: C20H21FN4O2S
• 平均质量: 400.4697432
• 单一同位素质量: 400.13692515
• SMILES: N12C(=O)[C@@H]3N(C(=O)[C@@H]1C[C@@H](C2)NCc1nc(cs1)c1ccc(cc1)F)CCC3
• Canonical SMILES: Fc1ccc(cc1)c1csc(n1)CN[C@H]1C[C@@H]2N(C1)C(=O)[C@@H]1N(C2=O)CCC1
• InChI: InChI=1S/C20H21FN4O2S/c21-13-5-3-12(4-6-13)15-11-28-18(23-15)9-22-14-8-17-20(27)24-7-1-2-16(24)19(26)25(17)10-14/h3-6,11,14,16-17,22H,1-2,7-10H2/t14-,16+,17-/m0/s1
• InChIKey: RAMCWJOAKDPMBM-UAGQMJEPSA-N

名称和登记号

名称

• IUPAC标准名: (3S,5S,9R)-5-({[4-(4-fluorophenyl)-1,3-thiazol-2-yl]methyl}amino)-1,7-diazatricyclo[7.3.0.0^3,^7]dodecane-2,8-dione
• IUPAC传统名: (3S,5S,9R)-5-({[4-(4-fluorophenyl)-1,3-thiazol-2-yl]methyl}amino)-1,7-diazatricyclo[7.3.0.0^3,^7]dodecane-2,8-dione
• 别名: (2S,5aR,10aS)-2-({[4-(4-fluorophenyl)-1,3-thiazol-2-yl]methyl}amino)octahydro-5H,10H-dipyrrolo[1,2-a:1',2'-d]pyrazine-5,10-dione

理论计算性质

JChem

• Acid pKa: 19.17209
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.5856018
• LogD (pH = 7.4): 0.99113697
• Log P: 1.2825041
• 摩尔折射率: 101.8516 cm^3
• 极化性: 40.752174 Å^3
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.98
• LOG S: -2.1
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 4