2-[(1S,5R)-6-(3-methylbut-2-en-1-yl)-7-oxo-3,6-diazabicyclo[3.2.2]nonan-3-yl]pyridine-3-carboxamide

• ChemBase编号: 513968
• 分子式: C18H24N4O2
• 平均质量: 328.40876
• 单一同位素质量: 328.18992603
• SMILES: N1(c2c(C(=O)N)cccn2)C[C@H]2C(=O)N([C@@H](C1)CC2)CC=C(C)C
• Canonical SMILES: CC(=CCN1[C@@H]2CC[C@H](C1=O)CN(C2)c1ncccc1C(=O)N)C
• InChI: InChI=1S/C18H24N4O2/c1-12(2)7-9-22-14-6-5-13(18(22)24)10-21(11-14)17-15(16(19)23)4-3-8-20-17/h3-4,7-8,13-14H,5-6,9-11H2,1-2H3,(H2,19,23)/t13-,14+/m0/s1
• InChIKey: KMUAELZLMNMBHH-UONOGXRCSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(1S,5R)-6-(3-methylbut-2-en-1-yl)-7-oxo-3,6-diazabicyclo[3.2.2]nonan-3-yl]pyridine-3-carboxamide
• IUPAC传统名: 2-[(1S,5R)-6-(3-methylbut-2-en-1-yl)-7-oxo-3,6-diazabicyclo[3.2.2]nonan-3-yl]pyridine-3-carboxamide
• 别名: 2-[(1S*,5R*)-6-(3-methyl-2-buten-1-yl)-7-oxo-3,6-diazabicyclo[3.2.2]non-3-yl]nicotinamide

理论计算性质

JChem

• Acid pKa: 13.743429
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2843088
• LogD (pH = 7.4): 1.4254708
• Log P: 1.4276309
• 摩尔折射率: 94.3845 cm^3
• 极化性: 35.02359 Å^3
• 极化表面积: 79.53 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: 1
• Log P: 1.33
• LOG S: -2.73
• 极化表面积: 79.53 Å^2
• 可自由旋转的化学键: 4