1-[(2R,3R,6R)-3-(2,3-difluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-2,2-dimethylpropan-1-one

• ChemBase编号: 354460
• 分子式: C20H26F2N2O
• 平均质量: 348.4300464
• 单一同位素质量: 348.2013199
• SMILES: N1([C@H]2[C@@H]([C@@H](C1)c1c(c(F)ccc1)F)N1CCC2CC1)C(=O)C(C)(C)C
• Canonical SMILES: O=C(C(C)(C)C)N1C[C@H]([C@@H]2[C@H]1C1CCN2CC1)c1cccc(c1F)F
• InChI: InChI=1S/C20H26F2N2O/c1-20(2,3)19(25)24-11-14(13-5-4-6-15(21)16(13)22)18-17(24)12-7-9-23(18)10-8-12/h4-6,12,14,17-18H,7-11H2,1-3H3/t14-,17+,18+/m0/s1
• InChIKey: SKUJDBLANOEGAX-BMGDILEWSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2R,3R,6R)-3-(2,3-difluorophenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecan-5-yl]-2,2-dimethylpropan-1-one
• IUPAC传统名: 1-[(2R,3R,6R)-3-(2,3-difluorophenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecan-5-yl]-2,2-dimethylpropan-1-one
• 别名: (3R*,3aR*,7aR*)-3-(2,3-difluorophenyl)-1-(2,2-dimethylpropanoyl)octahydro-4,7-ethanopyrrolo[3,2-b]pyridine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.845465
• LogD (pH = 7.4): 3.2666814
• Log P: 3.4389825
• 摩尔折射率: 93.4428 cm^3
• 极化性: 35.99188 Å^3
• 极化表面积: 23.55 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: 3.49
• LOG S: -4.72
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 2