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

• ChemBase编号: 787284
• 分子式: C19H25N3O3
• 平均质量: 343.4201
• 单一同位素质量: 343.18959168
• SMILES: c1(C(=O)N2C[C@H]3C(=O)N([C@@H](C2)CC3)CC2CCC2)c(=O)[nH]c(cc1)C
• Canonical SMILES: Cc1ccc(c(=O)[nH]1)C(=O)N1C[C@@H]2CC[C@H](C1)N(C2=O)CC1CCC1
• InChI: InChI=1S/C19H25N3O3/c1-12-5-8-16(17(23)20-12)19(25)21-10-14-6-7-15(11-21)22(18(14)24)9-13-3-2-4-13/h5,8,13-15H,2-4,6-7,9-11H2,1H3,(H,20,23)/t14-,15+/m0/s1
• InChIKey: KKMCQVLTJIBXHV-LSDHHAIUSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.751406
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.42939964
• LogD (pH = 7.4): 0.4292316
• Log P: 0.42940292
• 摩尔折射率: 95.642 cm^3
• 极化性: 35.978806 Å^3
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.29
• LOG S: -3.26
• 极化表面积: 73.48 Å^2
• 可自由旋转的化学键: 3