5-phenyl-1-[(1S,5R)-3-(pyridin-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]pentan-1-one

• ChemBase编号: 413982
• 分子式: C24H31N3O
• 平均质量: 377.52244
• 单一同位素质量: 377.24671263
• SMILES: N1([C@H]2CN(C[C@@H](C1)CC2)Cc1ccncc1)C(=O)CCCCc1ccccc1
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)Cc1ccncc1)CCCCc1ccccc1
• InChI: InChI=1S/C24H31N3O/c28-24(9-5-4-8-20-6-2-1-3-7-20)27-18-22-10-11-23(27)19-26(17-22)16-21-12-14-25-15-13-21/h1-3,6-7,12-15,22-23H,4-5,8-11,16-19H2/t22-,23+/m0/s1
• InChIKey: WCQKDVYCHHGEEL-XZOQPEGZSA-N

名称和登记号

名称

• IUPAC标准名: 5-phenyl-1-[(1S,5R)-3-(pyridin-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]pentan-1-one
• IUPAC传统名: 5-phenyl-1-[(1S,5R)-3-(pyridin-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]pentan-1-one
• 别名: (1S*,5R*)-6-(5-phenylpentanoyl)-3-(4-pyridinylmethyl)-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.0305727
• LogD (pH = 7.4): 2.7973456
• Log P: 3.509116
• 摩尔折射率: 113.1114 cm^3
• 极化性: 44.184994 Å^3
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.5
• LOG S: -3.64
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 7