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

• ChemBase编号: 496478
• 分子式: C16H23N5S
• 平均质量: 317.45232
• 单一同位素质量: 317.16741676
• SMILES: N1(Cc2n(ccn2)C)[C@H]2CN(Cc3ncsc3)C[C@@H](C1)CC2
• Canonical SMILES: Cn1ccnc1CN1C[C@H]2CC[C@@H]1CN(C2)Cc1ncsc1
• InChI: InChI=1S/C16H23N5S/c1-19-5-4-17-16(19)10-21-7-13-2-3-15(21)9-20(6-13)8-14-11-22-12-18-14/h4-5,11-13,15H,2-3,6-10H2,1H3/t13-,15+/m0/s1
• InChIKey: QNLWTDIIJXXALN-DZGCQCFKSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-[(1-methyl-1H-imidazol-2-yl)methyl]-3-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-6-[(1-methylimidazol-2-yl)methyl]-3-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-6-[(1-methyl-1H-imidazol-2-yl)methyl]-3-(1,3-thiazol-4-ylmethyl)-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): -1.4865673
• LogD (pH = 7.4): 0.521092
• Log P: 0.9749586
• 摩尔折射率: 88.9495 cm^3
• 极化性: 34.438503 Å^3
• 极化表面积: 37.19 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: 0.27
• LOG S: -0.74
• 极化表面积: 37.19 Å^2
• 可自由旋转的化学键: 4