(1S,5R)-6-(3-chlorothiophene-2-carbonyl)-3-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 543117
• 分子式: C18H20ClN3OS
• 平均质量: 361.8889
• 单一同位素质量: 361.10156096
• SMILES: c1(C(=O)N2[C@H]3CN(C[C@@H](C2)CC3)Cc2ncccc2)c(ccs1)Cl
• Canonical SMILES: Clc1ccsc1C(=O)N1C[C@H]2CC[C@@H]1CN(C2)Cc1ccccn1
• InChI: InChI=1S/C18H20ClN3OS/c19-16-6-8-24-17(16)18(23)22-10-13-4-5-15(22)12-21(9-13)11-14-3-1-2-7-20-14/h1-3,6-8,13,15H,4-5,9-12H2/t13-,15+/m0/s1
• InChIKey: CYQZRJSSPOAGPS-DZGCQCFKSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-(3-chlorothiophene-2-carbonyl)-3-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-6-(3-chlorothiophene-2-carbonyl)-3-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-6-[(3-chloro-2-thienyl)carbonyl]-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): 1.5470179
• LogD (pH = 7.4): 2.710533
• Log P: 2.7936425
• 摩尔折射率: 96.4295 cm^3
• 极化性: 37.240295 Å^3
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.62
• LOG S: -2.78
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 3