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

• ChemBase编号: 547809
• 分子式: C23H29N3O
• 平均质量: 363.49586
• 单一同位素质量: 363.23106256
• SMILES: N1([C@H]2CN(C[C@@H](C1)CC2)Cc1cnccc1)C(=O)CCCc1ccccc1
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)Cc1cccnc1)CCCc1ccccc1
• InChI: InChI=1S/C23H29N3O/c27-23(10-4-8-19-6-2-1-3-7-19)26-17-21-11-12-22(26)18-25(16-21)15-20-9-5-13-24-14-20/h1-3,5-7,9,13-14,21-22H,4,8,10-12,15-18H2/t21-,22+/m0/s1
• InChIKey: HUYQLPCRRYAACB-FCHUYYIVSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• LOG S: -3.15
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 3
• 质子供体: 0
• Log P: 3.04

JChem

• 摩尔折射率: 108.5104 cm^3
• 极化性: 42.417545 Å^3
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.6751884
• LogD (pH = 7.4): 2.4285917
• Log P: 3.0645473