(1S,4S)-2-[4-(morpholin-4-yl)benzoyl]-2,5-diazabicyclo[2.2.1]heptane

• ChemBase编号: 724503
• 分子式: C16H21N3O2
• 平均质量: 287.35684
• 单一同位素质量: 287.16337693
• SMILES: N1(C(=O)c2ccc(N3CCOCC3)cc2)[C@H]2C[C@H](NC2)C1
• Canonical SMILES: O=C(N1C[C@@H]2C[C@H]1CN2)c1ccc(cc1)N1CCOCC1
• InChI: InChI=1S/C16H21N3O2/c20-16(19-11-13-9-15(19)10-17-13)12-1-3-14(4-2-12)18-5-7-21-8-6-18/h1-4,13,15,17H,5-11H2/t13-,15-/m0/s1
• InChIKey: KLHCMHALUCMJLH-ZFWWWQNUSA-N

名称和登记号

名称

• IUPAC标准名: (1S,4S)-2-[4-(morpholin-4-yl)benzoyl]-2,5-diazabicyclo[2.2.1]heptane
• IUPAC传统名: (1S,4S)-2-[4-(morpholin-4-yl)benzoyl]-2,5-diazabicyclo[2.2.1]heptane
• 别名: (1S*,4S*)-2-[4-(4-morpholinyl)benzoyl]-2,5-diazabicyclo[2.2.1]heptane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.5599847
• LogD (pH = 7.4): -1.5888246
• Log P: 0.6328222
• 摩尔折射率: 81.4251 cm^3
• 极化性: 30.909487 Å^3
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.1
• LOG S: -1.66
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 2