(1S,6R)-9-[1-(3-methoxyphenyl)piperidin-4-yl]-3,9-diazabicyclo[4.2.1]nonan-4-one

• ChemBase编号: 721188
• 分子式: C19H27N3O2
• 平均质量: 329.43658
• 单一同位素质量: 329.21032712
• SMILES: N1([C@H]2CC(=O)NC[C@@H]1CC2)C1CCN(c2cc(OC)ccc2)CC1
• Canonical SMILES: COc1cccc(c1)N1CCC(CC1)N1[C@@H]2CNC(=O)C[C@H]1CC2
• InChI: InChI=1S/C19H27N3O2/c1-24-18-4-2-3-15(11-18)21-9-7-14(8-10-21)22-16-5-6-17(22)13-20-19(23)12-16/h2-4,11,14,16-17H,5-10,12-13H2,1H3,(H,20,23)/t16-,17+/m1/s1
• InChIKey: NEBUFHJCVQBQCG-SJORKVTESA-N

名称和登记号

名称

• IUPAC标准名: (1S,6R)-9-[1-(3-methoxyphenyl)piperidin-4-yl]-3,9-diazabicyclo[4.2.1]nonan-4-one
• IUPAC传统名: (1S,6R)-9-[1-(3-methoxyphenyl)piperidin-4-yl]-3,9-diazabicyclo[4.2.1]nonan-4-one
• 别名: (1S*,6R*)-9-[1-(3-methoxyphenyl)piperidin-4-yl]-3,9-diazabicyclo[4.2.1]nonan-4-one

理论计算性质

JChem

• Acid pKa: 14.543286
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.0179417
• LogD (pH = 7.4): -1.0536052
• Log P: 1.4359607
• 摩尔折射率: 94.8162 cm^3
• 极化性: 36.632805 Å^3
• 极化表面积: 44.81 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: 1
• Log P: 2.02
• LOG S: -3.33
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 3