3-[(1S,5R)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-N-(pyridin-3-yl)propanamide

• ChemBase编号: 344848
• 分子式: C20H30N4O
• 平均质量: 342.4784
• 单一同位素质量: 342.2419616
• SMILES: N1([C@H]2CN(C[C@@H](C1)CC2)CCC(=O)Nc1cnccc1)CC1CCC1
• Canonical SMILES: O=C(Nc1cccnc1)CCN1C[C@@H]2CC[C@H](C1)N(C2)CC1CCC1
• InChI: InChI=1S/C20H30N4O/c25-20(22-18-5-2-9-21-11-18)8-10-23-12-17-6-7-19(15-23)24(14-17)13-16-3-1-4-16/h2,5,9,11,16-17,19H,1,3-4,6-8,10,12-15H2,(H,22,25)/t17-,19+/m0/s1
• InChIKey: LKWKQXVOCYGTGN-PKOBYXMFSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(1S,5R)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-N-(pyridin-3-yl)propanamide
• IUPAC传统名: 3-[(1S,5R)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-N-(pyridin-3-yl)propanamide
• 别名: 3-[(1S*,5R*)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]non-3-yl]-N-3-pyridinylpropanamide

理论计算性质

JChem

• Acid pKa: 12.67304
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.3346317
• LogD (pH = 7.4): 0.017962158
• Log P: 1.7641467
• 摩尔折射率: 101.307 cm^3
• 极化性: 39.11984 Å^3
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.42
• LOG S: -3.76
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 6