benzyl (1S,5R)-3-(pyridine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonane-6-carboxylate

• ChemBase编号: 786044
• 分子式: C21H23N3O3
• 平均质量: 365.42562
• 单一同位素质量: 365.17394161
• SMILES: N1(C(=O)c2ncccc2)C[C@@H]2N(C(=O)OCc3ccccc3)C[C@H](C1)CC2
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)C(=O)c1ccccn1)OCc1ccccc1
• InChI: InChI=1S/C21H23N3O3/c25-20(19-8-4-5-11-22-19)23-12-17-9-10-18(14-23)24(13-17)21(26)27-15-16-6-2-1-3-7-16/h1-8,11,17-18H,9-10,12-15H2/t17-,18+/m0/s1
• InChIKey: JHVHOHZSVDISEZ-ZWKOTPCHSA-N

名称和登记号

名称

• IUPAC标准名: benzyl (1S,5R)-3-(pyridine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonane-6-carboxylate
• IUPAC传统名: benzyl (1S,5R)-3-(pyridine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonane-6-carboxylate
• 别名: benzyl (1S*,5R*)-3-(2-pyridinylcarbonyl)-3,6-diazabicyclo[3.2.2]nonane-6-carboxylate

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.427265
• LogD (pH = 7.4): 2.4272802
• Log P: 2.4272804
• 摩尔折射率: 100.7798 cm^3
• 极化性: 38.883774 Å^3
• 极化表面积: 62.74 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: 4
• 质子供体: 0
• Log P: 1.6
• LOG S: -3.23
• 极化表面积: 62.74 Å^2
• 可自由旋转的化学键: 4