(1S,5R)-3-[(3,5-difluorophenyl)methyl]-6-propyl-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 418397
• 分子式: C17H24F2N2
• 平均质量: 294.3826664
• 单一同位素质量: 294.19075522
• SMILES: N1(C[C@@H]2N(C[C@H](C1)CC2)CCC)Cc1cc(cc(c1)F)F
• Canonical SMILES: CCCN1C[C@H]2CC[C@@H]1CN(C2)Cc1cc(F)cc(c1)F
• InChI: InChI=1S/C17H24F2N2/c1-2-5-21-11-13-3-4-17(21)12-20(9-13)10-14-6-15(18)8-16(19)7-14/h6-8,13,17H,2-5,9-12H2,1H3/t13-,17+/m0/s1
• InChIKey: AUGSWYSLFMRLAW-SUMWQHHRSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-[(3,5-difluorophenyl)methyl]-6-propyl-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-3-[(3,5-difluorophenyl)methyl]-6-propyl-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-3-(3,5-difluorobenzyl)-6-propyl-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): -0.18752573
• LogD (pH = 7.4): 1.8427432
• Log P: 3.4965825
• 摩尔折射率: 82.1776 cm^3
• 极化性: 31.484913 Å^3
• 极化表面积: 6.48 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: 2
• 质子供体: 0
• Log P: 3.29
• LOG S: -3.15
• 极化表面积: 6.48 Å^2
• 可自由旋转的化学键: 4