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

• ChemBase编号: 816799
• 分子式: C20H23ClFN3
• 平均质量: 359.8681232
• 单一同位素质量: 359.15645365
• SMILES: N1(Cc2c(ccc(c2)F)Cl)[C@H]2CN(C[C@@H](C1)CC2)Cc1ncccc1
• Canonical SMILES: Fc1ccc(c(c1)CN1C[C@H]2CC[C@@H]1CN(C2)Cc1ccccn1)Cl
• InChI: InChI=1S/C20H23ClFN3/c21-20-7-5-17(22)9-16(20)12-25-11-15-4-6-19(25)14-24(10-15)13-18-3-1-2-8-23-18/h1-3,5,7-9,15,19H,4,6,10-14H2/t15-,19+/m0/s1
• InChIKey: UVIJBDNIMLNLOG-HNAYVOBHSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-[(2-chloro-5-fluorophenyl)methyl]-3-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-6-[(2-chloro-5-fluorophenyl)methyl]-3-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-6-(2-chloro-5-fluorobenzyl)-3-(pyridin-2-ylmethyl)-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): 1.0018073
• LogD (pH = 7.4): 2.9505446
• Log P: 3.6668675
• 摩尔折射率: 99.4269 cm^3
• 极化性: 38.70078 Å^3
• 极化表面积: 19.37 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: 3
• 质子供体: 0
• Log P: 2.67
• LOG S: -1.8
• 极化表面积: 19.37 Å^2
• 可自由旋转的化学键: 4