(1S,5R)-6-[(2-fluoro-5-methoxyphenyl)methyl]-3-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 598102
• 分子式: C21H26FN3O
• 平均质量: 355.4490432
• 单一同位素质量: 355.20599069
• SMILES: N1(Cc2c(ccc(c2)OC)F)[C@H]2CN(C[C@@H](C1)CC2)Cc1ncccc1
• Canonical SMILES: COc1ccc(c(c1)CN1C[C@H]2CC[C@@H]1CN(C2)Cc1ccccn1)F
• InChI: InChI=1S/C21H26FN3O/c1-26-20-7-8-21(22)17(10-20)13-25-12-16-5-6-19(25)15-24(11-16)14-18-4-2-3-9-23-18/h2-4,7-10,16,19H,5-6,11-15H2,1H3/t16-,19+/m0/s1
• InChIKey: DAFQDQBWSFLXJM-QFBILLFUSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-[(2-fluoro-5-methoxyphenyl)methyl]-3-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-6-[(2-fluoro-5-methoxyphenyl)methyl]-3-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-6-(2-fluoro-5-methoxybenzyl)-3-(2-pyridinylmethyl)-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): 0.2623821
• LogD (pH = 7.4): 2.2029147
• Log P: 2.9051516
• 摩尔折射率: 101.0853 cm^3
• 极化性: 39.353207 Å^3
• 极化表面积: 28.6 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.12
• LOG S: -1.29
• 极化表面积: 28.6 Å^2
• 可自由旋转的化学键: 5