(1S,5R)-6-(5-chlorothiophene-2-carbonyl)-3-(pyridin-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 831777
• 分子式: C18H20ClN3OS
• 平均质量: 361.8889
• 单一同位素质量: 361.10156096
• SMILES: N1(C(=O)c2sc(cc2)Cl)[C@H]2CN(C[C@@H](C1)CC2)Cc1ccncc1
• Canonical SMILES: Clc1ccc(s1)C(=O)N1C[C@H]2CC[C@@H]1CN(C2)Cc1ccncc1
• InChI: InChI=1S/C18H20ClN3OS/c19-17-4-3-16(24-17)18(23)22-11-14-1-2-15(22)12-21(10-14)9-13-5-7-20-8-6-13/h3-8,14-15H,1-2,9-12H2/t14-,15+/m0/s1
• InChIKey: XJOLSRWPFRYYAD-LSDHHAIUSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-(5-chlorothiophene-2-carbonyl)-3-(pyridin-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-6-(5-chlorothiophene-2-carbonyl)-3-(pyridin-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-6-[(5-chloro-2-thienyl)carbonyl]-3-(4-pyridinylmethyl)-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): 0.8422093
• LogD (pH = 7.4): 2.4988575
• Log P: 2.8781667
• 摩尔折射率: 96.1116 cm^3
• 极化性: 37.270916 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: 2.3
• LOG S: -2.5
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 3