(1S,5R)-3-(1-benzoylpiperidin-4-yl)-6-propyl-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 653067
• 分子式: C22H31N3O2
• 平均质量: 369.50044
• 单一同位素质量: 369.24162725
• SMILES: C1(=O)N([C@H]2CN(C[C@@H]1CC2)C1CCN(C(=O)c2ccccc2)CC1)CCC
• Canonical SMILES: CCCN1[C@@H]2CC[C@H](C1=O)CN(C2)C1CCN(CC1)C(=O)c1ccccc1
• InChI: InChI=1S/C22H31N3O2/c1-2-12-25-20-9-8-18(22(25)27)15-24(16-20)19-10-13-23(14-11-19)21(26)17-6-4-3-5-7-17/h3-7,18-20H,2,8-16H2,1H3/t18-,20+/m0/s1
• InChIKey: QTRVONHQKABXOD-AZUAARDMSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.4569
• LogD (pH = 7.4): -0.19331686
• Log P: 1.9350445
• 摩尔折射率: 107.1982 cm^3
• 极化性: 41.33147 Å^3
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.81
• LOG S: -3.44
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 4