2-[(1R,5R)-3-(pyridine-4-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]acetic acid

• ChemBase编号: 514097
• 分子式: C15H19N3O3
• 平均质量: 289.32966
• 单一同位素质量: 289.14264148
• SMILES: N1(C(=O)c2ccncc2)C[C@@H]2N(CC(=O)O)C[C@H](C1)CC2
• Canonical SMILES: OC(=O)CN1C[C@H]2CC[C@@H]1CN(C2)C(=O)c1ccncc1
• InChI: InChI=1S/C15H19N3O3/c19-14(20)10-17-7-11-1-2-13(17)9-18(8-11)15(21)12-3-5-16-6-4-12/h3-6,11,13H,1-2,7-10H2,(H,19,20)/t11-,13-/m1/s1
• InChIKey: KEBBYVCOYIDPQM-DGCLKSJQSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(1R,5R)-3-(pyridine-4-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]acetic acid
• IUPAC传统名: [(1R,5R)-3-(pyridine-4-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]acetic acid
• 别名: [(1R*,5R*)-3-isonicotinoyl-3,6-diazabicyclo[3.2.2]non-6-yl]acetic acid

理论计算性质

JChem

• Acid pKa: 0.625573
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.7862434
• LogD (pH = 7.4): -2.7936912
• Log P: -2.7824852
• 摩尔折射率: 76.729 cm^3
• 极化性: 29.460232 Å^3
• 极化表面积: 73.74 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: 5
• 质子供体: 1
• Log P: -0.31
• LOG S: -4.43
• 极化表面积: 73.74 Å^2
• 可自由旋转的化学键: 3