3-(morpholin-4-yl)-1-[(1S,5R)-3-(3-phenylpropyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]propan-1-one

• ChemBase编号: 321615
• 分子式: C23H35N3O2
• 平均质量: 385.5429
• 单一同位素质量: 385.27292738
• SMILES: N1(C(=O)CCN2CCOCC2)[C@H]2CN(C[C@@H](C1)CC2)CCCc1ccccc1
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)CCCc1ccccc1)CCN1CCOCC1
• InChI: InChI=1S/C23H35N3O2/c27-23(10-12-24-13-15-28-16-14-24)26-18-21-8-9-22(26)19-25(17-21)11-4-7-20-5-2-1-3-6-20/h1-3,5-6,21-22H,4,7-19H2/t21-,22+/m0/s1
• InChIKey: WMEMCGZSOLRPLC-FCHUYYIVSA-N

名称和登记号

名称

• IUPAC标准名: 3-(morpholin-4-yl)-1-[(1S,5R)-3-(3-phenylpropyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]propan-1-one
• IUPAC传统名: 3-(morpholin-4-yl)-1-[(1S,5R)-3-(3-phenylpropyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]propan-1-one
• 别名: (1S*,5R*)-6-(3-morpholin-4-ylpropanoyl)-3-(3-phenylpropyl)-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.5784407
• LogD (pH = 7.4): 0.38954145
• Log P: 2.2019832
• 摩尔折射率: 113.3023 cm^3
• 极化性: 44.330845 Å^3
• 极化表面积: 36.02 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: 4
• 质子供体: 0
• Log P: 2.69
• LOG S: -4.31
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 7