4-[(1R,5S,8R)-8-(dimethylamino)-3-azabicyclo[3.2.1]octane-3-carbonyl]-6-methyl-1,2-dihydropyridin-2-one

• ChemBase编号: 515083
• 分子式: C16H23N3O2
• 平均质量: 289.37272
• 单一同位素质量: 289.17902699
• SMILES: N1(C(=O)c2cc(=O)[nH]c(c2)C)C[C@H]2[C@H]([C@@H](C1)CC2)N(C)C
• Canonical SMILES: CN([C@@H]1[C@H]2CC[C@@H]1CN(C2)C(=O)c1cc(C)[nH]c(=O)c1)C
• InChI: InChI=1S/C16H23N3O2/c1-10-6-13(7-14(20)17-10)16(21)19-8-11-4-5-12(9-19)15(11)18(2)3/h6-7,11-12,15H,4-5,8-9H2,1-3H3,(H,17,20)/t11-,12+,15+
• InChIKey: XRLFGGOIYDDBFN-JYAVWHMHSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(1R,5S,8R)-8-(dimethylamino)-3-azabicyclo[3.2.1]octane-3-carbonyl]-6-methyl-1,2-dihydropyridin-2-one
• IUPAC传统名: 4-[(1R,5S,8R)-8-(dimethylamino)-3-azabicyclo[3.2.1]octane-3-carbonyl]-6-methyl-1H-pyridin-2-one
• 别名: 4-{[(8-syn)-8-(dimethylamino)-3-azabicyclo[3.2.1]oct-3-yl]carbonyl}-6-methylpyridin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 11.015452
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -3.6470602
• LogD (pH = 7.4): -2.7668633
• Log P: -0.4944634
• 摩尔折射率: 83.9609 cm^3
• 极化性: 31.476702 Å^3
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: -0.13
• LOG S: -2.51
• 极化表面积: 56.41 Å^2
• 可自由旋转的化学键: 2