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

• ChemBase编号: 598664
• 分子式: C16H20N4OS
• 平均质量: 316.4212
• 单一同位素质量: 316.13578228
• SMILES: N1(C(=O)c2[nH]ccc2)[C@H]2CN(Cc3ncsc3)C[C@@H](C1)CC2
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)Cc1ncsc1)c1[nH]ccc1
• InChI: InChI=1S/C16H20N4OS/c21-16(15-2-1-5-17-15)20-7-12-3-4-14(20)9-19(6-12)8-13-10-22-11-18-13/h1-2,5,10-12,14,17H,3-4,6-9H2/t12-,14+/m0/s1
• InChIKey: LVHPGKHOPDKNCI-GXTWGEPZSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.752587
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.11486285
• LogD (pH = 7.4): 1.0660098
• Log P: 1.153067
• 摩尔折射率: 86.7364 cm^3
• 极化性: 33.058853 Å^3
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: -0.99
• LOG S: -1.97
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 3