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

• ChemBase编号: 432026
• 分子式: C23H33N3O2
• 平均质量: 383.52702
• 单一同位素质量: 383.25727731
• SMILES: N1(C(=O)[C@@H]2CN(C[C@H]1CC2)C1CCN(c2ccc(cc2)OC)CC1)CC1CC1
• Canonical SMILES: COc1ccc(cc1)N1CCC(CC1)N1C[C@@H]2CC[C@H](C1)N(C2=O)CC1CC1
• InChI: InChI=1S/C23H33N3O2/c1-28-22-8-6-19(7-9-22)24-12-10-20(11-13-24)25-15-18-4-5-21(16-25)26(23(18)27)14-17-2-3-17/h6-9,17-18,20-21H,2-5,10-16H2,1H3/t18-,21+/m0/s1
• InChIKey: NOORGNGTRIOPJI-GHTZIAJQSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-(cyclopropylmethyl)-3-[1-(4-methoxyphenyl)piperidin-4-yl]-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-6-(cyclopropylmethyl)-3-[1-(4-methoxyphenyl)piperidin-4-yl]-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-6-(cyclopropylmethyl)-3-[1-(4-methoxyphenyl)piperidin-4-yl]-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): -0.76425105
• LogD (pH = 7.4): 0.8342569
• Log P: 2.4886715
• 摩尔折射率: 111.8876 cm^3
• 极化性: 43.27001 Å^3
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.77
• LOG S: -4.36
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 5