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

• ChemBase编号: 719985
• 分子式: C20H27N3S
• 平均质量: 341.51348
• 单一同位素质量: 341.19256888
• SMILES: N1([C@H]2CN(Cc3nc(sc3)CC)C[C@@H](C1)CC2)Cc1ccccc1
• Canonical SMILES: CCc1scc(n1)CN1C[C@@H]2CC[C@H](C1)N(C2)Cc1ccccc1
• InChI: InChI=1S/C20H27N3S/c1-2-20-21-18(15-24-20)13-22-10-17-8-9-19(14-22)23(12-17)11-16-6-4-3-5-7-16/h3-7,15,17,19H,2,8-14H2,1H3/t17-,19+/m0/s1
• InChIKey: NAXWXSDBZBKKMG-PKOBYXMFSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-benzyl-3-[(2-ethyl-1,3-thiazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-6-benzyl-3-[(2-ethyl-1,3-thiazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-6-benzyl-3-[(2-ethyl-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): 0.702467
• LogD (pH = 7.4): 2.726144
• Log P: 3.6201866
• 摩尔折射率: 100.8386 cm^3
• 极化性: 39.474308 Å^3
• 极化表面积: 19.37 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: 3
• 质子供体: 0
• Log P: 2.98
• LOG S: -3.23
• 极化表面积: 19.37 Å^2
• 可自由旋转的化学键: 5