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

• ChemBase编号: 378170
• 分子式: C21H22ClN3O2
• 平均质量: 383.87128
• 单一同位素质量: 383.14005464
• SMILES: N1(C(=O)[C@@H]2CN(C(=O)Cc3cc(Cl)ccc3)C[C@H]1CC2)Cc1ncccc1
• Canonical SMILES: Clc1cccc(c1)CC(=O)N1C[C@@H]2CC[C@H](C1)N(C2=O)Cc1ccccn1
• InChI: InChI=1S/C21H22ClN3O2/c22-17-5-3-4-15(10-17)11-20(26)24-12-16-7-8-19(14-24)25(21(16)27)13-18-6-1-2-9-23-18/h1-6,9-10,16,19H,7-8,11-14H2/t16-,19+/m0/s1
• InChIKey: UEIKQNWSQDJHTQ-QFBILLFUSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.183718
• LogD (pH = 7.4): 2.2011633
• Log P: 2.2013907
• 摩尔折射率: 103.2642 cm^3
• 极化性: 40.26791 Å^3
• 极化表面积: 53.51 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: 3
• 质子供体: 0
• Log P: 1.96
• LOG S: -2.37
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 4