(1S,5R)-3-(5-acetyl-6-methyl-2-oxo-1,2-dihydropyridine-3-carbonyl)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 426277
• 分子式: C21H27N3O4
• 平均质量: 385.45678
• 单一同位素质量: 385.20015636
• SMILES: c1(C(=O)N2C[C@H]3C(=O)N([C@@H](C2)CC3)CC2CCC2)c(=O)[nH]c(c(c1)C(=O)C)C
• Canonical SMILES: O=C1[C@H]2CC[C@@H](N1CC1CCC1)CN(C2)C(=O)c1cc(C(=O)C)c([nH]c1=O)C
• InChI: InChI=1S/C21H27N3O4/c1-12-17(13(2)25)8-18(19(26)22-12)21(28)23-10-15-6-7-16(11-23)24(20(15)27)9-14-4-3-5-14/h8,14-16H,3-7,9-11H2,1-2H3,(H,22,26)/t15-,16+/m0/s1
• InChIKey: NARQPWSAADZYHD-JKSUJKDBSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.188924
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.19407333
• LogD (pH = 7.4): 0.19345728
• Log P: 0.1940823
• 摩尔折射率: 105.1923 cm^3
• 极化性: 39.754982 Å^3
• 极化表面积: 86.79 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: 4
• 质子供体: 1
• Log P: -0.17
• LOG S: -3.17
• 极化表面积: 90.55 Å^2
• 可自由旋转的化学键: 4