(1S,5R)-6-[3-(2-methylpropyl)-1,2-oxazole-5-carbonyl]-3-(pyridine-4-carbonyl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 489989
• 分子式: C21H26N4O3
• 平均质量: 382.45614
• 单一同位素质量: 382.20049071
• SMILES: c1(C(=O)N2[C@H]3CN(C(=O)c4ccncc4)C[C@@H](C2)CC3)cc(no1)CC(C)C
• Canonical SMILES: CC(Cc1noc(c1)C(=O)N1C[C@H]2CC[C@@H]1CN(C2)C(=O)c1ccncc1)C
• InChI: InChI=1S/C21H26N4O3/c1-14(2)9-17-10-19(28-23-17)21(27)25-12-15-3-4-18(25)13-24(11-15)20(26)16-5-7-22-8-6-16/h5-8,10,14-15,18H,3-4,9,11-13H2,1-2H3/t15-,18+/m0/s1
• InChIKey: PBTWFEDKXYUWGX-MAUKXSAKSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-[3-(2-methylpropyl)-1,2-oxazole-5-carbonyl]-3-(pyridine-4-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-6-[3-(2-methylpropyl)-1,2-oxazole-5-carbonyl]-3-(pyridine-4-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-6-[(3-isobutyl-5-isoxazolyl)carbonyl]-3-isonicotinoyl-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.3970301
• LogD (pH = 7.4): 1.3998446
• Log P: 1.3998806
• 摩尔折射率: 105.2736 cm^3
• 极化性: 39.44498 Å^3
• 极化表面积: 79.54 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: 5
• 质子供体: 0
• Log P: -0.48
• LOG S: -2.89
• 极化表面积: 79.54 Å^2
• 可自由旋转的化学键: 4