2-[(1S,5R)-6-(cyclobutylmethyl)-7-oxo-3,6-diazabicyclo[3.2.2]nonan-3-yl]-N-cyclopropylpyridine-4-carboxamide

• ChemBase编号: 623113
• 分子式: C21H28N4O2
• 平均质量: 368.47262
• 单一同位素质量: 368.22122616
• SMILES: N1(C(=O)[C@@H]2CN(c3cc(C(=O)NC4CC4)ccn3)C[C@H]1CC2)CC1CCC1
• Canonical SMILES: O=C(c1ccnc(c1)N1C[C@@H]2CC[C@H](C1)N(C2=O)CC1CCC1)NC1CC1
• InChI: InChI=1S/C21H28N4O2/c26-20(23-17-5-6-17)15-8-9-22-19(10-15)24-12-16-4-7-18(13-24)25(21(16)27)11-14-2-1-3-14/h8-10,14,16-18H,1-7,11-13H2,(H,23,26)/t16-,18+/m0/s1
• InChIKey: XSIANZKZQGNACE-FUHWJXTLSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(1S,5R)-6-(cyclobutylmethyl)-7-oxo-3,6-diazabicyclo[3.2.2]nonan-3-yl]-N-cyclopropylpyridine-4-carboxamide
• IUPAC传统名: 2-[(1S,5R)-6-(cyclobutylmethyl)-7-oxo-3,6-diazabicyclo[3.2.2]nonan-3-yl]-N-cyclopropylpyridine-4-carboxamide
• 别名: 2-[(1S*,5R*)-6-(cyclobutylmethyl)-7-oxo-3,6-diazabicyclo[3.2.2]non-3-yl]-N-cyclopropylisonicotinamide

理论计算性质

JChem

• Acid pKa: 14.410417
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9229989
• LogD (pH = 7.4): 1.9799905
• Log P: 1.9807713
• 摩尔折射率: 103.9172 cm^3
• 极化性: 39.33382 Å^3
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: -0.69
• LOG S: -2.61
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 5