1-methyl-6-(propan-2-yl)-3-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbonyl]-1,2-dihydropyridin-2-one

• ChemBase编号: 652792
• 分子式: C20H30N2O2
• 平均质量: 330.4644
• 单一同位素质量: 330.23072821
• SMILES: c1(c(=O)n(c(cc1)C(C)C)C)C(=O)N1[C@H]2C[C@@](C1)(CC(C2)(C)C)C
• Canonical SMILES: O=C(c1ccc(n(c1=O)C)C(C)C)N1C[C@@]2(C[C@H]1CC(C2)(C)C)C
• InChI: InChI=1S/C20H30N2O2/c1-13(2)16-8-7-15(17(23)21(16)6)18(24)22-12-20(5)10-14(22)9-19(3,4)11-20/h7-8,13-14H,9-12H2,1-6H3/t14-,20-/m1/s1
• InChIKey: FACQIBOGTRGYID-JLTOFOAXSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-6-(propan-2-yl)-3-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbonyl]-1,2-dihydropyridin-2-one
• IUPAC传统名: 6-isopropyl-1-methyl-3-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbonyl]pyridin-2-one
• 别名: 6-isopropyl-1-methyl-3-{[(1S*,5R*)-1,3,3-trimethyl-6-azabicyclo[3.2.1]oct-6-yl]carbonyl}pyridin-2(1H)-one

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.7689652
• LogD (pH = 7.4): 2.7689674
• Log P: 2.7689674
• 摩尔折射率: 98.0216 cm^3
• 极化性: 37.311836 Å^3
• 极化表面积: 40.62 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: 2
• 质子供体: 0
• Log P: 3.28
• LOG S: -4.41
• 极化表面积: 42.31 Å^2
• 可自由旋转的化学键: 2