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

• ChemBase编号: 710693
• 分子式: C16H21N3O3
• 平均质量: 303.35624
• 单一同位素质量: 303.15829155
• SMILES: N1(C(=O)c2ncccc2)C[C@@H]2N(C[C@H](C1)CC2)CCC(=O)O
• Canonical SMILES: OC(=O)CCN1C[C@H]2CC[C@@H]1CN(C2)C(=O)c1ccccn1
• InChI: InChI=1S/C16H21N3O3/c20-15(21)6-8-18-9-12-4-5-13(18)11-19(10-12)16(22)14-3-1-2-7-17-14/h1-3,7,12-13H,4-6,8-11H2,(H,20,21)/t12-,13-/m1/s1
• InChIKey: RGXCDSGKGWMTDV-CHWSQXEVSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.1679711
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.1581676
• LogD (pH = 7.4): -2.1757598
• Log P: -2.1575673
• 摩尔折射率: 81.0564 cm^3
• 极化性: 31.298573 Å^3
• 极化表面积: 73.74 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.07
• LOG S: -2.78
• 极化表面积: 73.74 Å^2
• 可自由旋转的化学键: 4