(1R,5R)-6-[(4-chloro-3-fluorophenyl)methyl]-3-(pyridine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 744298
• 分子式: C20H21ClFN3O
• 平均质量: 373.8516432
• 单一同位素质量: 373.13571821
• SMILES: N1(C(=O)c2ncccc2)C[C@@H]2N(C[C@H](C1)CC2)Cc1cc(c(cc1)Cl)F
• Canonical SMILES: O=C(c1ccccn1)N1C[C@@H]2CC[C@H](C1)N(C2)Cc1ccc(c(c1)F)Cl
• InChI: InChI=1S/C20H21ClFN3O/c21-17-7-5-14(9-18(17)22)10-24-11-15-4-6-16(24)13-25(12-15)20(26)19-3-1-2-8-23-19/h1-3,5,7-9,15-16H,4,6,10-13H2/t15-,16-/m1/s1
• InChIKey: ZGCWLQWDMOJNKL-HZPDHXFCSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-6-[(4-chloro-3-fluorophenyl)methyl]-3-(pyridine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1R,5R)-6-[(4-chloro-3-fluorophenyl)methyl]-3-(pyridine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1R*,5R*)-6-(4-chloro-3-fluorobenzyl)-3-(2-pyridinylcarbonyl)-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): 2.0896065
• LogD (pH = 7.4): 3.2463708
• Log P: 3.3278415
• 摩尔折射率: 99.9062 cm^3
• 极化性: 38.23174 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: 2.5
• LOG S: -4.06
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 3