4-{[(1S,5R)-7-oxo-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]methyl}benzoic acid

• ChemBase编号: 561920
• 分子式: C19H21N3O3S
• 平均质量: 371.45334
• 单一同位素质量: 371.13036255
• SMILES: N1(C(=O)[C@@H]2CN(C[C@H]1CC2)Cc1ccc(C(=O)O)cc1)Cc1ncsc1
• Canonical SMILES: OC(=O)c1ccc(cc1)CN1C[C@@H]2CC[C@H](C1)N(C2=O)Cc1ncsc1
• InChI: InChI=1S/C19H21N3O3S/c23-18-15-5-6-17(22(18)9-16-11-26-12-20-16)10-21(8-15)7-13-1-3-14(4-2-13)19(24)25/h1-4,11-12,15,17H,5-10H2,(H,24,25)/t15-,17+/m0/s1
• InChIKey: XBXLSQPVZMFCEI-DOTOQJQBSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[(1S,5R)-7-oxo-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]methyl}benzoic acid
• IUPAC传统名: 4-{[(1S,5R)-7-oxo-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]methyl}benzoic acid
• 别名: 4-{[(1S*,5R*)-7-oxo-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]non-3-yl]methyl}benzoic acid

理论计算性质

JChem

• Acid pKa: 3.6787336
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.92249846
• LogD (pH = 7.4): -0.9792998
• Log P: -0.9206839
• 摩尔折射率: 98.7004 cm^3
• 极化性: 37.906166 Å^3
• 极化表面积: 73.74 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: 5
• 质子供体: 1
• Log P: 1.17
• LOG S: -2.91
• 极化表面积: 73.74 Å^2
• 可自由旋转的化学键: 5