(1S,5R)-3-benzoyl-6-(pyrrolidine-1-carbonyl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 650178
• 分子式: C19H25N3O2
• 平均质量: 327.4207
• 单一同位素质量: 327.19467706
• SMILES: N1(C(=O)N2CCCC2)[C@H]2CN(C(=O)c3ccccc3)C[C@@H](C1)CC2
• Canonical SMILES: O=C(c1ccccc1)N1C[C@@H]2CC[C@H](C1)N(C2)C(=O)N1CCCC1
• InChI: InChI=1S/C19H25N3O2/c23-18(16-6-2-1-3-7-16)21-12-15-8-9-17(14-21)22(13-15)19(24)20-10-4-5-11-20/h1-3,6-7,15,17H,4-5,8-14H2/t15-,17+/m0/s1
• InChIKey: RXSFZECFVXWQCT-DOTOQJQBSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-benzoyl-6-(pyrrolidine-1-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-3-benzoyl-6-(pyrrolidine-1-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-3-benzoyl-6-(1-pyrrolidinylcarbonyl)-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.4349414
• LogD (pH = 7.4): 1.4349424
• Log P: 1.4349424
• 摩尔折射率: 93.0836 cm^3
• 极化性: 35.42177 Å^3
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 1.44
• LOG S: -2.82
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 1