3-[(1S,5R)-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]propanoic acid

• ChemBase编号: 375556
• 分子式: C16H23N3O2
• 平均质量: 289.37272
• 单一同位素质量: 289.17902699
• SMILES: N1([C@H]2CN(C[C@@H](C1)CC2)CCC(=O)O)Cc1ncccc1
• Canonical SMILES: OC(=O)CCN1C[C@@H]2CC[C@H](C1)N(C2)Cc1ccccn1
• InChI: InChI=1S/C16H23N3O2/c20-16(21)6-8-18-9-13-4-5-15(12-18)19(10-13)11-14-3-1-2-7-17-14/h1-3,7,13,15H,4-6,8-12H2,(H,20,21)/t13-,15+/m0/s1
• InChIKey: RMDYTCWVXDCIEI-DZGCQCFKSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 2.5749874
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.8562484
• LogD (pH = 7.4): -1.8217318
• Log P: -1.8215994
• 摩尔折射率: 80.5771 cm^3
• 极化性: 31.790302 Å^3
• 极化表面积: 56.67 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: 0.4
• LOG S: -2.42
• 极化表面积: 56.67 Å^2
• 可自由旋转的化学键: 5