(1S,5R)-3-(2-methyl-1H-pyrrole-3-carbonyl)-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 638986
• 分子式: C17H20N4O2S
• 平均质量: 344.4313
• 单一同位素质量: 344.1306969
• SMILES: N1(C(=O)[C@@H]2CN(C(=O)c3c([nH]cc3)C)C[C@H]1CC2)Cc1ncsc1
• Canonical SMILES: O=C1[C@H]2CC[C@@H](N1Cc1ncsc1)CN(C2)C(=O)c1cc[nH]c1C
• InChI: InChI=1S/C17H20N4O2S/c1-11-15(4-5-18-11)17(23)20-6-12-2-3-14(8-20)21(16(12)22)7-13-9-24-10-19-13/h4-5,9-10,12,14,18H,2-3,6-8H2,1H3/t12-,14+/m0/s1
• InChIKey: GCSXJYDPNPMMNQ-GXTWGEPZSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-(2-methyl-1H-pyrrole-3-carbonyl)-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-3-(2-methyl-1H-pyrrole-3-carbonyl)-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-3-[(2-methyl-1H-pyrrol-3-yl)carbonyl]-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

理论计算性质

JChem

• Acid pKa: 15.018109
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.77294755
• LogD (pH = 7.4): 0.7730894
• Log P: 0.7730912
• 摩尔折射率: 91.6818 cm^3
• 极化性: 34.549206 Å^3
• 极化表面积: 69.3 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: -0.93
• LOG S: -2.22
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 3