(1S,5R)-3-[2-oxo-6-(propan-2-yl)-1,2-dihydropyridine-3-carbonyl]-6-propyl-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 590438
• 分子式: C19H27N3O3
• 平均质量: 345.43598
• 单一同位素质量: 345.20524174
• SMILES: c1(C(=O)N2C[C@H]3C(=O)N([C@@H](C2)CC3)CCC)c(=O)[nH]c(cc1)C(C)C
• Canonical SMILES: CCCN1[C@@H]2CC[C@H](C1=O)CN(C2)C(=O)c1ccc([nH]c1=O)C(C)C
• InChI: InChI=1S/C19H27N3O3/c1-4-9-22-14-6-5-13(18(22)24)10-21(11-14)19(25)15-7-8-16(12(2)3)20-17(15)23/h7-8,12-14H,4-6,9-11H2,1-3H3,(H,20,23)/t13-,14+/m0/s1
• InChIKey: LWKGEACGDNDALY-UONOGXRCSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-[2-oxo-6-(propan-2-yl)-1,2-dihydropyridine-3-carbonyl]-6-propyl-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-3-(6-isopropyl-2-oxo-1H-pyridine-3-carbonyl)-6-propyl-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-3-[(6-isopropyl-2-oxo-1,2-dihydropyridin-3-yl)carbonyl]-6-propyl-3,6-diazabicyclo[3.2.2]nonan-7-one

理论计算性质

JChem

• Acid pKa: 10.693686
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.97107923
• LogD (pH = 7.4): 0.97088695
• Log P: 0.9710825
• 摩尔折射率: 97.3672 cm^3
• 极化性: 36.699272 Å^3
• 极化表面积: 69.72 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: 0.77
• LOG S: -2.38
• 极化表面积: 73.48 Å^2
• 可自由旋转的化学键: 4