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

• ChemBase编号: 639293
• 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)CCc1cnccc1
• Canonical SMILES: Fc1cc(cc(c1)F)[C@@H]1CN([C@H]2[C@@H]1N1CCC2CC1)C(=O)CCc1cccnc1
• InChI: InChI=1S/C23H25F2N3O/c24-18-10-17(11-19(25)12-18)20-14-28(21(29)4-3-15-2-1-7-26-13-15)22-16-5-8-27(9-6-16)23(20)22/h1-2,7,10-13,16,20,22-23H,3-6,8-9,14H2/t20-,22+,23+/m0/s1
• InChIKey: ATTJCBOOTHMXKQ-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-3-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-3-yl)propan-1-one
• 别名: (2R*,3R*,6R*)-3-(3,5-difluorophenyl)-5-(3-pyridin-3-ylpropanoyl)-1,5-diazatricyclo[5.2.2.0~2,6~]undecane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.9243905
• LogD (pH = 7.4): 2.4938858
• Log P: 2.7006822
• 摩尔折射率: 106.9064 cm^3
• 极化性: 40.999783 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