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

• ChemBase编号: 704693
• 分子式: C19H24N2O3
• 平均质量: 328.40546
• 单一同位素质量: 328.17869264
• SMILES: N1(C(=O)[C@@H]2CN(C[C@H]1CC2)Cc1ccc(C(=O)O)cc1)CC1CC1
• Canonical SMILES: OC(=O)c1ccc(cc1)CN1C[C@@H]2CC[C@H](C1)N(C2=O)CC1CC1
• InChI: InChI=1S/C19H24N2O3/c22-18-16-7-8-17(21(18)10-14-1-2-14)12-20(11-16)9-13-3-5-15(6-4-13)19(23)24/h3-6,14,16-17H,1-2,7-12H2,(H,23,24)/t16-,17+/m0/s1
• InChIKey: WVVWMWVKBCXJOF-DLBZAZTESA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.6651452
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.61511046
• LogD (pH = 7.4): -0.64522815
• Log P: -0.6125538
• 摩尔折射率: 91.3436 cm^3
• 极化性: 35.301582 Å^3
• 极化表面积: 60.85 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: 4
• 质子供体: 1
• Log P: 2.15
• LOG S: -3.43
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 5