propan-2-yl (1S,5R)-3-(pyridin-3-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane-6-carboxylate

• ChemBase编号: 338212
• 分子式: C17H25N3O2
• 平均质量: 303.3993
• 单一同位素质量: 303.19467706
• SMILES: N1(C(=O)OC(C)C)[C@H]2CN(C[C@@H](C1)CC2)Cc1cnccc1
• Canonical SMILES: CC(OC(=O)N1C[C@H]2CC[C@@H]1CN(C2)Cc1cccnc1)C
• InChI: InChI=1S/C17H25N3O2/c1-13(2)22-17(21)20-11-15-5-6-16(20)12-19(10-15)9-14-4-3-7-18-8-14/h3-4,7-8,13,15-16H,5-6,9-12H2,1-2H3/t15-,16+/m0/s1
• InChIKey: ULFHGZJQXQXBIP-JKSUJKDBSA-N

名称和登记号

名称

• IUPAC标准名: propan-2-yl (1S,5R)-3-(pyridin-3-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane-6-carboxylate
• IUPAC传统名: isopropyl (1S,5R)-3-(pyridin-3-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane-6-carboxylate
• 别名: isopropyl (1S*,5R*)-3-(3-pyridinylmethyl)-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): -0.7027854
• LogD (pH = 7.4): 1.0576968
• Log P: 1.7337444
• 摩尔折射率: 85.3775 cm^3
• 极化性: 33.49436 Å^3
• 极化表面积: 45.67 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: 1.4
• LOG S: -0.3
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 4