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

• ChemBase编号: 536325
• 分子式: C23H25F2N3O
• 平均质量: 397.4609064
• 单一同位素质量: 397.19656888
• SMILES: N1([C@H]2[C@@H]([C@@H](C1)c1cc(cc(c1)F)F)N1CCC2CC1)C(=O)CCc1ncccc1
• Canonical SMILES: Fc1cc(cc(c1)F)[C@@H]1CN([C@H]2[C@@H]1N1CCC2CC1)C(=O)CCc1ccccn1
• InChI: InChI=1S/C23H25F2N3O/c24-17-11-16(12-18(25)13-17)20-14-28(21(29)5-4-19-3-1-2-8-26-19)22-15-6-9-27(10-7-15)23(20)22/h1-3,8,11-13,15,20,22-23H,4-7,9-10,14H2/t20-,22+,23+/m0/s1
• InChIKey: FWCAXABEGYIIAA-MDNUFGMLSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.8440587
• LogD (pH = 7.4): 2.3685088
• Log P: 2.574598
• 摩尔折射率: 106.4826 cm^3
• 极化性: 41.00025 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: 3.12
• LOG S: -3.46
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 4