(1S,6R)-9-[1-(3,5-dimethylphenyl)piperidin-4-yl]-3,9-diazabicyclo[4.2.1]nonan-4-one

• ChemBase编号: 739620
• 分子式: C20H29N3O
• 平均质量: 327.46376
• 单一同位素质量: 327.23106256
• SMILES: N1([C@H]2CC(=O)NC[C@@H]1CC2)C1CCN(c2cc(cc(c2)C)C)CC1
• Canonical SMILES: O=C1NC[C@H]2N([C@@H](C1)CC2)C1CCN(CC1)c1cc(C)cc(c1)C
• InChI: InChI=1S/C20H29N3O/c1-14-9-15(2)11-19(10-14)22-7-5-16(6-8-22)23-17-3-4-18(23)13-21-20(24)12-17/h9-11,16-18H,3-8,12-13H2,1-2H3,(H,21,24)/t17-,18+/m1/s1
• InChIKey: GMKHBVYFSSZKFE-MSOLQXFVSA-N

名称和登记号

名称

• IUPAC标准名: (1S,6R)-9-[1-(3,5-dimethylphenyl)piperidin-4-yl]-3,9-diazabicyclo[4.2.1]nonan-4-one
• IUPAC传统名: (1S,6R)-9-[1-(3,5-dimethylphenyl)piperidin-4-yl]-3,9-diazabicyclo[4.2.1]nonan-4-one
• 别名: (1S*,6R*)-9-[1-(3,5-dimethylphenyl)piperidin-4-yl]-3,9-diazabicyclo[4.2.1]nonan-4-one

理论计算性质

JChem

• Acid pKa: 14.699344
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.85405695
• LogD (pH = 7.4): 0.06752289
• Log P: 2.6204748
• 摩尔折射率: 98.4354 cm^3
• 极化性: 37.648884 Å^3
• 极化表面积: 35.58 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: 1
• Log P: 3.0
• LOG S: -4.15
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 2