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

• ChemBase编号: 546047
• 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)cn(c(=O)cc1)C
• Canonical SMILES: O=C(c1ccc(=O)n(c1)C)N1C[C@@H]2CC[C@H](C1)N(C2=O)CC1CCC1
• InChI: InChI=1S/C19H25N3O3/c1-20-10-14(6-8-17(20)23)18(24)21-11-15-5-7-16(12-21)22(19(15)25)9-13-3-2-4-13/h6,8,10,13,15-16H,2-5,7,9,11-12H2,1H3/t15-,16+/m0/s1
• InChIKey: ROZRJQPNDXTDRG-JKSUJKDBSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.29881454
• LogD (pH = 7.4): 0.298817
• Log P: 0.29881704
• 摩尔折射率: 94.6445 cm^3
• 极化性: 35.978806 Å^3
• 极化表面积: 60.93 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: 0
• Log P: 0.05
• LOG S: -3.06
• 极化表面积: 62.62 Å^2
• 可自由旋转的化学键: 3