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

• ChemBase编号: 461878
• 分子式: C18H22ClN3S
• 平均质量: 347.90538
• 单一同位素质量: 347.1222964
• SMILES: N1([C@H]2CN(C[C@@H](C1)CC2)Cc1cnccc1)Cc1sc(cc1)Cl
• Canonical SMILES: Clc1ccc(s1)CN1C[C@H]2CC[C@@H]1CN(C2)Cc1cccnc1
• InChI: InChI=1S/C18H22ClN3S/c19-18-6-5-17(23-18)13-22-11-15-3-4-16(22)12-21(10-15)9-14-2-1-7-20-8-14/h1-2,5-8,15-16H,3-4,9-13H2/t15-,16+/m0/s1
• InChIKey: XJJHFIKTEBHXMT-JKSUJKDBSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-[(5-chlorothiophen-2-yl)methyl]-3-(pyridin-3-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-6-[(5-chlorothiophen-2-yl)methyl]-3-(pyridin-3-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-6-[(5-chloro-2-thienyl)methyl]-3-(pyridin-3-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): 0.3742359
• LogD (pH = 7.4): 2.4794433
• Log P: 3.521571
• 摩尔折射率: 95.7825 cm^3
• 极化性: 37.758453 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: 2.4
• LOG S: -1.48
• 极化表面积: 19.37 Å^2
• 可自由旋转的化学键: 4