3-[(1S,5R)-6-benzyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]-1-(pyrrolidin-1-yl)propan-1-one

• ChemBase编号: 555697
• 分子式: C21H31N3O
• 平均质量: 341.49034
• 单一同位素质量: 341.24671263
• SMILES: N1([C@H]2CN(CCC(=O)N3CCCC3)C[C@@H](C1)CC2)Cc1ccccc1
• Canonical SMILES: O=C(N1CCCC1)CCN1C[C@@H]2CC[C@H](C1)N(C2)Cc1ccccc1
• InChI: InChI=1S/C21H31N3O/c25-21(23-11-4-5-12-23)10-13-22-14-19-8-9-20(17-22)24(16-19)15-18-6-2-1-3-7-18/h1-3,6-7,19-20H,4-5,8-17H2/t19-,20+/m0/s1
• InChIKey: LKAYHNVWDKVPNZ-VQTJNVASSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(1S,5R)-6-benzyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]-1-(pyrrolidin-1-yl)propan-1-one
• IUPAC传统名: 3-[(1S,5R)-6-benzyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]-1-(pyrrolidin-1-yl)propan-1-one
• 别名: (1S*,5R*)-6-benzyl-3-(3-oxo-3-pyrrolidin-1-ylpropyl)-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.4590285
• LogD (pH = 7.4): 0.7132071
• Log P: 2.0930514
• 摩尔折射率: 102.4128 cm^3
• 极化性: 40.040024 Å^3
• 极化表面积: 26.79 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: 2.35
• LOG S: -3.7
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 5