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

• ChemBase编号: 621261
• 分子式: C19H25N3S
• 平均质量: 327.4869
• 单一同位素质量: 327.17691882
• SMILES: N1([C@H]2CN(Cc3nc(sc3)C)C[C@@H](C1)CC2)Cc1ccccc1
• Canonical SMILES: Cc1scc(n1)CN1C[C@@H]2CC[C@H](C1)N(C2)Cc1ccccc1
• InChI: InChI=1S/C19H25N3S/c1-15-20-18(14-23-15)12-21-9-17-7-8-19(13-21)22(11-17)10-16-5-3-2-4-6-16/h2-6,14,17,19H,7-13H2,1H3/t17-,19+/m0/s1
• InChIKey: WLLFPOQWCGUZCK-PKOBYXMFSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-benzyl-3-[(2-methyl-1,3-thiazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-6-benzyl-3-[(2-methyl-1,3-thiazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-6-benzyl-3-[(2-methyl-1,3-thiazol-4-yl)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): -0.043115377
• LogD (pH = 7.4): 1.9994763
• Log P: 2.9196508
• 摩尔折射率: 96.2117 cm^3
• 极化性: 37.629642 Å^3
• 极化表面积: 19.37 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: 3
• 质子供体: 0
• Log P: 2.45
• LOG S: -2.67
• 极化表面积: 19.37 Å^2
• 可自由旋转的化学键: 4