(1S,5R)-3-{[3-(2-aminoethyl)phenyl]methyl}-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 746192
• 分子式: C22H28N4O
• 平均质量: 364.48392
• 单一同位素质量: 364.22631154
• SMILES: N1(C(=O)[C@@H]2CN(C[C@H]1CC2)Cc1cc(ccc1)CCN)Cc1ncccc1
• Canonical SMILES: NCCc1cccc(c1)CN1C[C@@H]2CC[C@H](C1)N(C2=O)Cc1ccccn1
• InChI: InChI=1S/C22H28N4O/c23-10-9-17-4-3-5-18(12-17)13-25-14-19-7-8-21(16-25)26(22(19)27)15-20-6-1-2-11-24-20/h1-6,11-12,19,21H,7-10,13-16,23H2/t19-,21+/m0/s1
• InChIKey: ZBRSTKCOISNQPV-PZJWPPBQSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-{[3-(2-aminoethyl)phenyl]methyl}-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-3-{[3-(2-aminoethyl)phenyl]methyl}-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-3-[3-(2-aminoethyl)benzyl]-6-(2-pyridinylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.885821
• LogD (pH = 7.4): -1.3938899
• Log P: 1.6750145
• 摩尔折射率: 107.3073 cm^3
• 极化性: 42.014095 Å^3
• 极化表面积: 62.46 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.02
• LOG S: -1.43
• 极化表面积: 62.46 Å^2
• 可自由旋转的化学键: 6