5-[(1S,5R)-3-acetyl-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]-1-methyl-1,2-dihydropyridin-2-one

• ChemBase编号: 485399
• 分子式: C16H21N3O3
• 平均质量: 303.35624
• 单一同位素质量: 303.15829155
• SMILES: c1(C(=O)N2[C@H]3CN(C(=O)C)C[C@@H](C2)CC3)cn(c(=O)cc1)C
• Canonical SMILES: CC(=O)N1C[C@@H]2CC[C@H](C1)N(C2)C(=O)c1ccc(=O)n(c1)C
• InChI: InChI=1S/C16H21N3O3/c1-11(20)18-7-12-3-5-14(10-18)19(8-12)16(22)13-4-6-15(21)17(2)9-13/h4,6,9,12,14H,3,5,7-8,10H2,1-2H3/t12-,14+/m0/s1
• InChIKey: AFUGEBWLBHCDQP-GXTWGEPZSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(1S,5R)-3-acetyl-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]-1-methyl-1,2-dihydropyridin-2-one
• IUPAC传统名: 5-[(1S,5R)-3-acetyl-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]-1-methylpyridin-2-one
• 别名: 5-{[(1S*,5R*)-3-acetyl-3,6-diazabicyclo[3.2.2]non-6-yl]carbonyl}-1-methylpyridin-2(1H)-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.0399014
• LogD (pH = 7.4): -1.0398986
• Log P: -1.0398986
• 摩尔折射率: 82.6995 cm^3
• 极化性: 31.194468 Å^3
• 极化表面积: 60.93 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: -1.02
• LOG S: -1.85
• 极化表面积: 62.62 Å^2
• 可自由旋转的化学键: 1