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

• ChemBase编号: 539117
• 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)Cc1ccncc1)C(=O)CCCc1ccccc1
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)Cc1ccncc1)CCCc1ccccc1
• InChI: InChI=1S/C23H29N3O/c27-23(8-4-7-19-5-2-1-3-6-19)26-17-21-9-10-22(26)18-25(16-21)15-20-11-13-24-14-12-20/h1-3,5-6,11-14,21-22H,4,7-10,15-18H2/t21-,22+/m0/s1
• InChIKey: KRTSLCFZEXNZBX-FCHUYYIVSA-N

名称和登记号

名称

• IUPAC标准名: 4-phenyl-1-[(1S,5R)-3-(pyridin-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]butan-1-one
• IUPAC传统名: 4-phenyl-1-[(1S,5R)-3-(pyridin-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]butan-1-one
• 别名: (1S*,5R*)-6-(4-phenylbutanoyl)-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): 0.586004
• LogD (pH = 7.4): 2.352777
• Log P: 3.0645473
• 摩尔折射率: 108.5104 cm^3
• 极化性: 42.417282 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

Provided by Chembridge

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