(1S,5R)-6-[(5-chlorothiophen-2-yl)methyl]-3-[(dimethyl-1,2-oxazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 829987
• 分子式: C18H24ClN3OS
• 平均质量: 365.92066
• 单一同位素质量: 365.13286108
• SMILES: c1(c(onc1C)C)CN1C[C@@H]2N(Cc3sc(cc3)Cl)C[C@H](C1)CC2
• Canonical SMILES: Clc1ccc(s1)CN1C[C@H]2CC[C@@H]1CN(C2)Cc1c(C)noc1C
• InChI: InChI=1S/C18H24ClN3OS/c1-12-17(13(2)23-20-12)11-21-7-14-3-4-15(9-21)22(8-14)10-16-5-6-18(19)24-16/h5-6,14-15H,3-4,7-11H2,1-2H3/t14-,15+/m0/s1
• InChIKey: AXBUHDZDHLHQGE-LSDHHAIUSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-[(5-chlorothiophen-2-yl)methyl]-3-[(dimethyl-1,2-oxazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-6-[(5-chlorothiophen-2-yl)methyl]-3-[(dimethyl-1,2-oxazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-6-[(5-chloro-2-thienyl)methyl]-3-[(3,5-dimethyl-4-isoxazolyl)methyl]-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): 0.5037633
• LogD (pH = 7.4): 2.2711637
• Log P: 3.4347203
• 摩尔折射率: 99.1226 cm^3
• 极化性: 38.187542 Å^3
• 极化表面积: 32.51 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: 4
• 质子供体: 0
• Log P: 2.67
• LOG S: -3.14
• 极化表面积: 32.51 Å^2
• 可自由旋转的化学键: 4