(1S,5R)-6-(3-chloro-5-fluorobenzoyl)-3-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 709531
• 分子式: C20H21ClFN3O
• 平均质量: 373.8516432
• 单一同位素质量: 373.13571821
• SMILES: N1(C(=O)c2cc(cc(c2)F)Cl)[C@H]2CN(C[C@@H](C1)CC2)Cc1ncccc1
• Canonical SMILES: Fc1cc(Cl)cc(c1)C(=O)N1C[C@H]2CC[C@@H]1CN(C2)Cc1ccccn1
• InChI: InChI=1S/C20H21ClFN3O/c21-16-7-15(8-17(22)9-16)20(26)25-11-14-4-5-19(25)13-24(10-14)12-18-3-1-2-6-23-18/h1-3,6-9,14,19H,4-5,10-13H2/t14-,19+/m0/s1
• InChIKey: DHFNUDLFQZIOKS-IFXJQAMLSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-(3-chloro-5-fluorobenzoyl)-3-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-6-(3-chloro-5-fluorobenzoyl)-3-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-6-(3-chloro-5-fluorobenzoyl)-3-(2-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): 1.4100186
• LogD (pH = 7.4): 2.84409
• Log P: 3.0234632
• 摩尔折射率: 99.756 cm^3
• 极化性: 38.205433 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: 1.74
• LOG S: -2.11
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 3