3-(2,4-difluorophenyl)-1-[(1S,5R)-3-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]propan-1-one

• ChemBase编号: 767021
• 分子式: C22H25F2N3O
• 平均质量: 385.4502064
• 单一同位素质量: 385.19656888
• SMILES: N1(C(=O)CCc2c(cc(cc2)F)F)[C@H]2CN(C[C@@H](C1)CC2)Cc1ncccc1
• Canonical SMILES: Fc1ccc(c(c1)F)CCC(=O)N1C[C@H]2CC[C@@H]1CN(C2)Cc1ccccn1
• InChI: InChI=1S/C22H25F2N3O/c23-18-7-5-17(21(24)11-18)6-9-22(28)27-13-16-4-8-20(27)15-26(12-16)14-19-3-1-2-10-25-19/h1-3,5,7,10-11,16,20H,4,6,8-9,12-15H2/t16-,20+/m0/s1
• InChIKey: SBRJIUNFBNFKJV-OXJNMPFZSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2,4-difluorophenyl)-1-[(1S,5R)-3-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]propan-1-one
• IUPAC传统名: 3-(2,4-difluorophenyl)-1-[(1S,5R)-3-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]propan-1-one
• 别名: (1S*,5R*)-6-[3-(2,4-difluorophenyl)propanoyl]-3-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.3256752
• LogD (pH = 7.4): 2.7900858
• Log P: 2.9868546
• 摩尔折射率: 103.82 cm^3
• 极化性: 39.8838 Å^3
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.78
• LOG S: -3.08
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 5