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

• ChemBase编号: 759110
• 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(Cc3c(cc(cc3)F)Cl)C[C@H](C1)CC2
• Canonical SMILES: Fc1ccc(c(c1)Cl)CN1C[C@H]2CC[C@@H]1CN(C2)C(=O)c1ccccn1
• InChI: InChI=1S/C20H21ClFN3O/c21-18-9-16(22)6-5-15(18)12-24-10-14-4-7-17(24)13-25(11-14)20(26)19-3-1-2-8-23-19/h1-3,5-6,8-9,14,17H,4,7,10-13H2/t14-,17-/m1/s1
• InChIKey: UMKKRXPQQHRIGL-RHSMWYFYSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-6-[(2-chloro-4-fluorophenyl)methyl]-3-(pyridine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1R,5R)-6-[(2-chloro-4-fluorophenyl)methyl]-3-(pyridine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1R*,5R*)-6-(2-chloro-4-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): 2.0779939
• LogD (pH = 7.4): 3.2442284
• Log P: 3.3278415
• 摩尔折射率: 99.9062 cm^3
• 极化性: 38.21316 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: 1.95
• LOG S: -3.59
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 3