(1R,5R)-6-[(3-ethenylphenyl)methyl]-3-(pyridine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 420185
• 分子式: C22H25N3O
• 平均质量: 347.4534
• 单一同位素质量: 347.19976244
• SMILES: N1(C(=O)c2ncccc2)C[C@@H]2N(C[C@H](C1)CC2)Cc1cc(C=C)ccc1
• Canonical SMILES: C=Cc1cccc(c1)CN1C[C@H]2CC[C@@H]1CN(C2)C(=O)c1ccccn1
• InChI: InChI=1S/C22H25N3O/c1-2-17-6-5-7-18(12-17)13-24-14-19-9-10-20(24)16-25(15-19)22(26)21-8-3-4-11-23-21/h2-8,11-12,19-20H,1,9-10,13-16H2/t19-,20-/m1/s1
• InChIKey: ZVPBKGUZACTPNR-WOJBJXKFSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-6-[(3-ethenylphenyl)methyl]-3-(pyridine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1R,5R)-6-[(3-ethenylphenyl)methyl]-3-(pyridine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1R*,5R*)-3-(2-pyridinylcarbonyl)-6-(3-vinylbenzyl)-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): 0.6724946
• LogD (pH = 7.4): 2.446618
• Log P: 3.317797
• 摩尔折射率: 104.5713 cm^3
• 极化性: 40.193447 Å^3
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.23
• LOG S: -3.64
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 4