(1S,5R)-3-[1-(4-methoxyphenyl)piperidin-4-yl]-6-methyl-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 780611
• 分子式: C20H29N3O2
• 平均质量: 343.46316
• 单一同位素质量: 343.22597718
• SMILES: C1(=O)N([C@H]2CN(C[C@@H]1CC2)C1CCN(c2ccc(cc2)OC)CC1)C
• Canonical SMILES: COc1ccc(cc1)N1CCC(CC1)N1C[C@@H]2CC[C@H](C1)N(C2=O)C
• InChI: InChI=1S/C20H29N3O2/c1-21-18-4-3-15(20(21)24)13-23(14-18)17-9-11-22(12-10-17)16-5-7-19(25-2)8-6-16/h5-8,15,17-18H,3-4,9-14H2,1-2H3/t15-,18+/m0/s1
• InChIKey: PVEYKJZLUWGEQU-MAUKXSAKSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-[1-(4-methoxyphenyl)piperidin-4-yl]-6-methyl-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-3-[1-(4-methoxyphenyl)piperidin-4-yl]-6-methyl-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-3-[1-(4-methoxyphenyl)-4-piperidinyl]-6-methyl-3,6-diazabicyclo[3.2.2]nonan-7-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.7682378
• LogD (pH = 7.4): -0.7590588
• Log P: 1.7080942
• 摩尔折射率: 99.9456 cm^3
• 极化性: 38.473156 Å^3
• 极化表面积: 36.02 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: 0
• Log P: 1.87
• LOG S: -3.3
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 3