3-hydroxy-1-[(1R,5R)-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]propan-1-one

• ChemBase编号: 550489
• 分子式: C16H23N3O2
• 平均质量: 289.37272
• 单一同位素质量: 289.17902699
• SMILES: N1(C(=O)CCO)C[C@@H]2N(C[C@H](C1)CC2)Cc1ncccc1
• Canonical SMILES: OCCC(=O)N1C[C@@H]2CC[C@H](C1)N(C2)Cc1ccccn1
• InChI: InChI=1S/C16H23N3O2/c20-8-6-16(21)19-10-13-4-5-15(12-19)18(9-13)11-14-3-1-2-7-17-14/h1-3,7,13,15,20H,4-6,8-12H2/t13-,15-/m1/s1
• InChIKey: RIZBXCKLHZRYCC-UKRRQHHQSA-N

名称和登记号

名称

• IUPAC标准名: 3-hydroxy-1-[(1R,5R)-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]propan-1-one
• IUPAC传统名: 3-hydroxy-1-[(1R,5R)-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]propan-1-one
• 别名: 3-oxo-3-[(1R*,5R*)-6-(2-pyridinylmethyl)-3,6-diazabicyclo[3.2.2]non-3-yl]-1-propanol

理论计算性质

JChem

• Acid pKa: 15.771117
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.806371
• LogD (pH = 7.4): -0.34978503
• Log P: -0.15769319
• 摩尔折射率: 80.4659 cm^3
• 极化性: 31.582987 Å^3
• 极化表面积: 56.67 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: 4
• 质子供体: 1
• Log P: -0.21
• LOG S: -1.14
• 极化表面积: 56.67 Å^2
• 可自由旋转的化学键: 4