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

• ChemBase编号: 509944
• 分子式: C20H23ClFN3
• 平均质量: 359.8681232
• 单一同位素质量: 359.15645365
• SMILES: N1(Cc2c(c(Cl)ccc2)F)[C@H]2CN(C[C@@H](C1)CC2)Cc1ncccc1
• Canonical SMILES: Fc1c(cccc1Cl)CN1C[C@H]2CC[C@@H]1CN(C2)Cc1ccccn1
• InChI: InChI=1S/C20H23ClFN3/c21-19-6-3-4-16(20(19)22)12-25-11-15-7-8-18(25)14-24(10-15)13-17-5-1-2-9-23-17/h1-6,9,15,18H,7-8,10-14H2/t15-,18+/m0/s1
• InChIKey: WSHMJYGTBVIKHF-MAUKXSAKSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-[(3-chloro-2-fluorophenyl)methyl]-3-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-6-[(3-chloro-2-fluorophenyl)methyl]-3-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-6-(3-chloro-2-fluorobenzyl)-3-(2-pyridinylmethyl)-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.029817
• LogD (pH = 7.4): 2.9681997
• Log P: 3.6668675
• 摩尔折射率: 99.4269 cm^3
• 极化性: 38.728 Å^3
• 极化表面积: 19.37 Å^2
• 可自由旋转的化学键: 4

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.83
• LOG S: -1.93
• 极化表面积: 19.37 Å^2
• 可自由旋转的化学键: 4