1-[(1R,5R)-6-benzyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]-2-(pyrrolidin-1-yl)ethan-1-one

• ChemBase编号: 865526
• 分子式: C20H29N3O
• 平均质量: 327.46376
• 单一同位素质量: 327.23106256
• SMILES: N1(C(=O)CN2CCCC2)C[C@@H]2N(C[C@H](C1)CC2)Cc1ccccc1
• Canonical SMILES: O=C(N1C[C@@H]2CC[C@H](C1)N(C2)Cc1ccccc1)CN1CCCC1
• InChI: InChI=1S/C20H29N3O/c24-20(16-21-10-4-5-11-21)23-14-18-8-9-19(15-23)22(13-18)12-17-6-2-1-3-7-17/h1-3,6-7,18-19H,4-5,8-16H2/t18-,19-/m1/s1
• InChIKey: SLLPSOOSVFHLJM-RTBURBONSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1R,5R)-6-benzyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]-2-(pyrrolidin-1-yl)ethan-1-one
• IUPAC传统名: 1-[(1R,5R)-6-benzyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]-2-(pyrrolidin-1-yl)ethanone
• 别名: (1R*,5R*)-6-benzyl-3-(pyrrolidin-1-ylacetyl)-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): -3.0354862
• LogD (pH = 7.4): 0.3143266
• Log P: 1.8560386
• 摩尔折射率: 97.7134 cm^3
• 极化性: 38.195267 Å^3
• 极化表面积: 26.79 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: 2.59
• LOG S: -3.8
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 4