(1R,2S,9R)-11-[3-(trifluoromethyl)pyridin-2-yl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one

• ChemBase编号: 771680
• 分子式: C17H20F3N3O
• 平均质量: 339.3554096
• 单一同位素质量: 339.15584694
• SMILES: N1(c2c(C(F)(F)F)cccn2)C[C@@H]2[C@H]3N(C(=O)CCC3)C[C@@H](C1)C2
• Canonical SMILES: O=C1CCC[C@@H]2N1C[C@@H]1C[C@@H]2CN(C1)c1ncccc1C(F)(F)F
• InChI: InChI=1S/C17H20F3N3O/c18-17(19,20)13-3-2-6-21-16(13)22-8-11-7-12(10-22)14-4-1-5-15(24)23(14)9-11/h2-3,6,11-12,14H,1,4-5,7-10H2/t11?,12?,14-/m0/s1
• InChIKey: YNSSXQULODRNMU-YIZWMMSDSA-N

名称和登记号

名称

• IUPAC标准名: (1R,2S,9R)-11-[3-(trifluoromethyl)pyridin-2-yl]-7,11-diazatricyclo[7.3.1.0^2,^7]tridecan-6-one
• IUPAC传统名: (1R,2S,9R)-11-[3-(trifluoromethyl)pyridin-2-yl]-7,11-diazatricyclo[7.3.1.0^2,^7]tridecan-6-one
• 别名: (1R,5R,11aS)-3-[3-(trifluoromethyl)pyridin-2-yl]decahydro-8H-1,5-methanopyrido[1,2-a][1,5]diazocin-8-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.0290391
• LogD (pH = 7.4): 2.3064113
• Log P: 2.311548
• 摩尔折射率: 84.2651 cm^3
• 极化性: 30.980139 Å^3
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 2.47
• LOG S: -3.78
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 1