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

• ChemBase编号: 461149
• 分子式: C15H21N5S
• 平均质量: 303.42574
• 单一同位素质量: 303.1517667
• SMILES: N1([C@H]2CN(Cc3ncsc3)C[C@@H](C1)CC2)Cc1ncc[nH]1
• Canonical SMILES: s1cnc(c1)CN1C[C@@H]2CC[C@H](C1)N(C2)Cc1[nH]ccn1
• InChI: InChI=1S/C15H21N5S/c1-2-14-8-19(7-13-10-21-11-18-13)5-12(1)6-20(14)9-15-16-3-4-17-15/h3-4,10-12,14H,1-2,5-9H2,(H,16,17)/t12-,14+/m0/s1
• InChIKey: PYDCLVUJNKWFDX-GXTWGEPZSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.61821
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.7804973
• LogD (pH = 7.4): 0.2822255
• Log P: 0.7512825
• 摩尔折射率: 84.0528 cm^3
• 极化性: 32.679337 Å^3
• 极化表面积: 48.05 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: 1
• Log P: 0.03
• LOG S: -0.43
• 极化表面积: 48.05 Å^2
• 可自由旋转的化学键: 4