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

• ChemBase编号: 329574
• 分子式: C20H21ClFN3O
• 平均质量: 373.8516432
• 单一同位素质量: 373.13571821
• SMILES: N1(C(=O)c2ccncc2)C[C@@H]2N(C[C@H](C1)CC2)Cc1cc(c(cc1)F)Cl
• Canonical SMILES: O=C(c1ccncc1)N1C[C@@H]2CC[C@H](C1)N(C2)Cc1ccc(c(c1)Cl)F
• InChI: InChI=1S/C20H21ClFN3O/c21-18-9-14(2-4-19(18)22)10-24-11-15-1-3-17(24)13-25(12-15)20(26)16-5-7-23-8-6-16/h2,4-9,15,17H,1,3,10-13H2/t15-,17-/m1/s1
• InChIKey: MCVAHVZBXJQOPD-NVXWUHKLSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-6-[(3-chloro-4-fluorophenyl)methyl]-3-(pyridine-4-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1R,5R)-6-[(3-chloro-4-fluorophenyl)methyl]-3-(pyridine-4-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1R*,5R*)-6-(3-chloro-4-fluorobenzyl)-3-isonicotinoyl-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): 1.6104921
• LogD (pH = 7.4): 2.842345
• Log P: 2.9419913
• 摩尔折射率: 100.2782 cm^3
• 极化性: 38.226837 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: 2.12
• LOG S: -3.74
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 3