(1S,5R)-6-(4-chloro-3-fluorobenzoyl)-3-(pyridin-3-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 665717
• 分子式: C20H21ClFN3O
• 平均质量: 373.8516432
• 单一同位素质量: 373.13571821
• SMILES: N1(C(=O)c2cc(c(cc2)Cl)F)[C@H]2CN(C[C@@H](C1)CC2)Cc1cnccc1
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)Cc1cccnc1)c1ccc(c(c1)F)Cl
• InChI: InChI=1S/C20H21ClFN3O/c21-18-6-4-16(8-19(18)22)20(26)25-12-15-3-5-17(25)13-24(11-15)10-14-2-1-7-23-9-14/h1-2,4,6-9,15,17H,3,5,10-13H2/t15-,17+/m0/s1
• InChIKey: IVPSAOAYUGPHIE-DOTOQJQBSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-(4-chloro-3-fluorobenzoyl)-3-(pyridin-3-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-6-(4-chloro-3-fluorobenzoyl)-3-(pyridin-3-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-6-(4-chloro-3-fluorobenzoyl)-3-(3-pyridinylmethyl)-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): 0.5729027
• LogD (pH = 7.4): 2.3228805
• Log P: 2.9419913
• 摩尔折射率: 100.2782 cm^3
• 极化性: 38.229004 Å^3
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.26
• LOG S: -2.56
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 3