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

• ChemBase编号: 359459
• 分子式: C20H21ClFN3O
• 平均质量: 373.8516432
• 单一同位素质量: 373.13571821
• SMILES: N1(C(=O)c2cnccc2)C[C@@H]2N(Cc3c(c(Cl)ccc3)F)C[C@H](C1)CC2
• Canonical SMILES: O=C(c1cccnc1)N1C[C@@H]2CC[C@H](C1)N(C2)Cc1cccc(c1F)Cl
• InChI: InChI=1S/C20H21ClFN3O/c21-18-5-1-3-16(19(18)22)12-24-10-14-6-7-17(24)13-25(11-14)20(26)15-4-2-8-23-9-15/h1-5,8-9,14,17H,6-7,10-13H2/t14-,17-/m1/s1
• InChIKey: YUPZKWHXLULJIQ-RHSMWYFYSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-6-[(3-chloro-2-fluorophenyl)methyl]-3-(pyridine-3-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1R,5R)-6-[(3-chloro-2-fluorophenyl)methyl]-3-(pyridine-3-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1R*,5R*)-6-(3-chloro-2-fluorobenzyl)-3-(3-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): 1.7950902
• LogD (pH = 7.4): 2.8762183
• Log P: 2.9419913
• 摩尔折射率: 100.2782 cm^3
• 极化性: 38.227257 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: 2.22
• LOG S: -3.82
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 3