(1R,5R)-6-{[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]methyl}-3-(pyridine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 614077
• 分子式: C19H25N5O2
• 平均质量: 355.4341
• 单一同位素质量: 355.20082507
• SMILES: N1(C(=O)c2ncccc2)C[C@@H]2N(Cc3nc(no3)C(C)C)C[C@H](C1)CC2
• Canonical SMILES: O=C(c1ccccn1)N1C[C@@H]2CC[C@H](C1)N(C2)Cc1onc(n1)C(C)C
• InChI: InChI=1S/C19H25N5O2/c1-13(2)18-21-17(26-22-18)12-23-9-14-6-7-15(23)11-24(10-14)19(25)16-5-3-4-8-20-16/h3-5,8,13-15H,6-7,9-12H2,1-2H3/t14-,15-/m1/s1
• InChIKey: KAEYGUBSTPYQFZ-HUUCEWRRSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-6-{[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]methyl}-3-(pyridine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1R,5R)-6-[(3-isopropyl-1,2,4-oxadiazol-5-yl)methyl]-3-(pyridine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1R*,5R*)-6-[(3-isopropyl-1,2,4-oxadiazol-5-yl)methyl]-3-(2-pyridinylcarbonyl)-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.4563411
• LogD (pH = 7.4): 2.157719
• Log P: 2.180637
• 摩尔折射率: 98.6539 cm^3
• 极化性: 37.24113 Å^3
• 极化表面积: 75.36 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: 6
• 质子供体: 0
• Log P: 1.0
• LOG S: -2.65
• 极化表面积: 75.36 Å^2
• 可自由旋转的化学键: 4