(1S,5R)-3-[2-(3-hydroxyphenyl)acetyl]-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 677202
• 分子式: C21H23N3O3
• 平均质量: 365.42562
• 单一同位素质量: 365.17394161
• SMILES: N1(C(=O)[C@@H]2CN(C(=O)Cc3cc(O)ccc3)C[C@H]1CC2)Cc1ncccc1
• Canonical SMILES: Oc1cccc(c1)CC(=O)N1C[C@@H]2CC[C@H](C1)N(C2=O)Cc1ccccn1
• InChI: InChI=1S/C21H23N3O3/c25-19-6-3-4-15(10-19)11-20(26)23-12-16-7-8-18(14-23)24(21(16)27)13-17-5-1-2-9-22-17/h1-6,9-10,16,18,25H,7-8,11-14H2/t16-,18+/m0/s1
• InChIKey: IHBGPKPCGIQZJE-FUHWJXTLSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-[2-(3-hydroxyphenyl)acetyl]-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-3-[2-(3-hydroxyphenyl)acetyl]-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-3-[(3-hydroxyphenyl)acetyl]-6-(2-pyridinylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

理论计算性质

JChem

• Acid pKa: 9.438063
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2760581
• LogD (pH = 7.4): 1.2896161
• Log P: 1.2937807
• 摩尔折射率: 100.4403 cm^3
• 极化性: 39.004677 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: 4
• 质子供体: 1
• Log P: 0.63
• LOG S: -0.52
• 极化表面积: 73.74 Å^2
• 可自由旋转的化学键: 4