(1S,5R)-6-(pyridin-2-ylmethyl)-3-[(2,3,4-trifluorophenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 732157
• 分子式: C20H20F3N3O
• 平均质量: 375.3875096
• 单一同位素质量: 375.15584694
• SMILES: N1(C(=O)[C@@H]2CN(Cc3c(c(c(cc3)F)F)F)C[C@H]1CC2)Cc1ncccc1
• Canonical SMILES: O=C1[C@H]2CC[C@@H](N1Cc1ccccn1)CN(C2)Cc1ccc(c(c1F)F)F
• InChI: InChI=1S/C20H20F3N3O/c21-17-7-5-13(18(22)19(17)23)9-25-10-14-4-6-16(12-25)26(20(14)27)11-15-3-1-2-8-24-15/h1-3,5,7-8,14,16H,4,6,9-12H2/t14-,16+/m0/s1
• InChIKey: MQCAACPNLVYLPX-GOEBONIOSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-(pyridin-2-ylmethyl)-3-[(2,3,4-trifluorophenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-6-(pyridin-2-ylmethyl)-3-[(2,3,4-trifluorophenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-6-(2-pyridinylmethyl)-3-(2,3,4-trifluorobenzyl)-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): 2.0380774
• LogD (pH = 7.4): 2.670531
• Log P: 2.6886907
• 摩尔折射率: 94.7281 cm^3
• 极化性: 35.946747 Å^3
• 极化表面积: 36.44 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: 3
• 质子供体: 0
• Log P: 1.79
• LOG S: -2.17
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 4