(1S,5R)-3-(2,3-dihydro-1H-inden-2-yl)-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 833788
• 分子式: C22H25N3O
• 平均质量: 347.4534
• 单一同位素质量: 347.19976244
• SMILES: N1(C(=O)[C@@H]2CN(C3Cc4c(C3)cccc4)C[C@H]1CC2)Cc1ncccc1
• Canonical SMILES: O=C1[C@H]2CC[C@@H](N1Cc1ccccn1)CN(C2)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C22H25N3O/c26-22-18-8-9-20(25(22)14-19-7-3-4-10-23-19)15-24(13-18)21-11-16-5-1-2-6-17(16)12-21/h1-7,10,18,20-21H,8-9,11-15H2/t18-,20+/m0/s1
• InChIKey: SRXJAYYEHZKKQX-AZUAARDMSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 3
• 质子受体: 3
• 质子供体: 0
• Log P: 2.51
• LOG S: -2.58
• 极化表面积: 36.44 Å^2

JChem

• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.37185815
• LogD (pH = 7.4): 1.3493125
• Log P: 2.6489017
• 摩尔折射率: 101.8137 cm^3
• 极化性: 39.67966 Å^3
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 3