(1R,2S,9R)-11-[2-(2,3-difluorophenyl)acetyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one

• ChemBase编号: 324806
• 分子式: C19H22F2N2O2
• 平均质量: 348.3869864
• 单一同位素质量: 348.16493439
• SMILES: N12[C@H]([C@H]3CN(C(=O)Cc4c(c(F)ccc4)F)C[C@H](C2)C3)CCCC1=O
• Canonical SMILES: O=C(N1C[C@H]2C[C@H](C1)[C@H]1N(C2)C(=O)CCC1)Cc1cccc(c1F)F
• InChI: InChI=1S/C19H22F2N2O2/c20-15-4-1-3-13(19(15)21)8-18(25)22-9-12-7-14(11-22)16-5-2-6-17(24)23(16)10-12/h1,3-4,12,14,16H,2,5-11H2/t12?,14?,16-/m0/s1
• InChIKey: ZMWTYNZMYWTPAV-PXCJXSSVSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.5124316
• LogD (pH = 7.4): 1.5124321
• Log P: 1.5124321
• 摩尔折射率: 89.0622 cm^3
• 极化性: 33.909397 Å^3
• 极化表面积: 40.62 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: 1.39
• LOG S: -2.93
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 2