(1S,5R)-6-(2-methoxyethyl)-3-[(4-methyl-1,3-thiazol-5-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 839998
• 分子式: C15H25N3OS
• 平均质量: 295.4435
• 单一同位素质量: 295.17183344
• SMILES: c1(c(ncs1)C)CN1C[C@@H]2N(C[C@H](C1)CC2)CCOC
• Canonical SMILES: COCCN1C[C@H]2CC[C@@H]1CN(C2)Cc1scnc1C
• InChI: InChI=1S/C15H25N3OS/c1-12-15(20-11-16-12)10-17-7-13-3-4-14(9-17)18(8-13)5-6-19-2/h11,13-14H,3-10H2,1-2H3/t13-,14+/m0/s1
• InChIKey: VGVINJJQUPVPQH-UONOGXRCSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-(2-methoxyethyl)-3-[(4-methyl-1,3-thiazol-5-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-6-(2-methoxyethyl)-3-[(4-methyl-1,3-thiazol-5-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-6-(2-methoxyethyl)-3-[(4-methyl-1,3-thiazol-5-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.148623
• LogD (pH = 7.4): -0.50691754
• Log P: 1.2074752
• 摩尔折射率: 83.0997 cm^3
• 极化性: 32.40491 Å^3
• 极化表面积: 28.6 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.51
• LOG S: -0.78
• 极化表面积: 28.6 Å^2
• 可自由旋转的化学键: 5