6-(4-methoxyphenyl)-3-[(1R,5R)-6-methyl-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]-1,2-dihydropyridin-2-one

• ChemBase编号: 324015
• 分子式: C21H25N3O3
• 平均质量: 367.4415
• 单一同位素质量: 367.18959168
• SMILES: c1(C(=O)N2C[C@@H]3N(C[C@H](C2)CC3)C)c(=O)[nH]c(cc1)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)c1ccc(c(=O)[nH]1)C(=O)N1C[C@@H]2CC[C@H](C1)N(C2)C
• InChI: InChI=1S/C21H25N3O3/c1-23-11-14-3-6-16(23)13-24(12-14)21(26)18-9-10-19(22-20(18)25)15-4-7-17(27-2)8-5-15/h4-5,7-10,14,16H,3,6,11-13H2,1-2H3,(H,22,25)/t14-,16-/m1/s1
• InChIKey: VTXLRBBCWDWABE-GDBMZVCRSA-N

名称和登记号

名称

• IUPAC标准名: 6-(4-methoxyphenyl)-3-[(1R,5R)-6-methyl-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]-1,2-dihydropyridin-2-one
• IUPAC传统名: 6-(4-methoxyphenyl)-3-[(1R,5R)-6-methyl-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]-1H-pyridin-2-one
• 别名: 6-(4-methoxyphenyl)-3-{[(1R*,5R*)-6-methyl-3,6-diazabicyclo[3.2.2]non-3-yl]carbonyl}-2(1H)-pyridinone

理论计算性质

JChem

• Acid pKa: 10.127038
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.0885243
• LogD (pH = 7.4): -0.34124374
• Log P: 0.6518929
• 摩尔折射率: 105.753 cm^3
• 极化性: 39.971622 Å^3
• 极化表面积: 61.88 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: 4
• 质子供体: 1
• Log P: 1.37
• LOG S: -3.05
• 极化表面积: 65.64 Å^2
• 可自由旋转的化学键: 3