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

• ChemBase编号: 660922
• 分子式: C21H24FN3O2
• 平均质量: 369.4325632
• 单一同位素质量: 369.18525524
• SMILES: N1(C(=O)c2cc(ncc2)OC)[C@H]2CN(C[C@@H](C1)CC2)Cc1ccc(F)cc1
• Canonical SMILES: COc1nccc(c1)C(=O)N1C[C@H]2CC[C@@H]1CN(C2)Cc1ccc(cc1)F
• InChI: InChI=1S/C21H24FN3O2/c1-27-20-10-17(8-9-23-20)21(26)25-13-16-4-7-19(25)14-24(12-16)11-15-2-5-18(22)6-3-15/h2-3,5-6,8-10,16,19H,4,7,11-14H2,1H3/t16-,19+/m0/s1
• InChIKey: HCZDEHWEJBDRDM-QFBILLFUSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-[(4-fluorophenyl)methyl]-6-(2-methoxypyridine-4-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-3-[(4-fluorophenyl)methyl]-6-(2-methoxypyridine-4-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-3-(4-fluorobenzyl)-6-(2-methoxyisonicotinoyl)-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.68621904
• LogD (pH = 7.4): 2.3612466
• Log P: 2.7747328
• 摩尔折射率: 102.2501 cm^3
• 极化性: 38.84344 Å^3
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.67
• LOG S: -4.17
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 4