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

• ChemBase编号: 781750
• 分子式: C15H25N3OS
• 平均质量: 295.4435
• 单一同位素质量: 295.17183344
• SMILES: n1c(csc1C)CN1C[C@@H]2N(C[C@H](C1)CC2)CCOC
• Canonical SMILES: COCCN1C[C@H]2CC[C@@H]1CN(C2)Cc1csc(n1)C
• InChI: InChI=1S/C15H25N3OS/c1-12-16-14(11-20-12)9-17-7-13-3-4-15(10-17)18(8-13)5-6-19-2/h11,13,15H,3-10H2,1-2H3/t13-,15+/m0/s1
• InChIKey: JJANNDWDNHPIAF-DZGCQCFKSA-N

名称和登记号

名称

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

理论计算性质

JChem

• LogD (pH = 7.4): -0.42788312
• Log P: 1.1482022
• 摩尔折射率: 82.6426 cm^3
• 极化性: 32.405502 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
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.0588343

Provided by Chembridge

• Log P: 0.71
• LOG S: -0.95
• 极化表面积: 28.6 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 0