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

• ChemBase编号: 535098
• 分子式: C20H30N4O
• 平均质量: 342.4784
• 单一同位素质量: 342.2419616
• SMILES: N1(CC(=O)N2CCNCC2)[C@H]2CN(C[C@@H](C1)CC2)Cc1ccccc1
• Canonical SMILES: O=C(N1CCNCC1)CN1C[C@H]2CC[C@@H]1CN(C2)Cc1ccccc1
• InChI: InChI=1S/C20H30N4O/c25-20(23-10-8-21-9-11-23)16-24-14-18-6-7-19(24)15-22(13-18)12-17-4-2-1-3-5-17/h1-5,18-19,21H,6-16H2/t18-,19+/m0/s1
• InChIKey: VROWCODLXCSPAT-RBUKOAKNSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(1S,5R)-3-benzyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-1-(piperazin-1-yl)ethan-1-one
• IUPAC传统名: 2-[(1S,5R)-3-benzyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-1-(piperazin-1-yl)ethanone
• 别名: (1S*,5R*)-3-benzyl-6-[2-oxo-2-(1-piperazinyl)ethyl]-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -4.6750836
• LogD (pH = 7.4): -1.3996755
• Log P: 0.9143128
• 摩尔折射率: 100.9278 cm^3
• 极化性: 39.7196 Å^3
• 极化表面积: 38.82 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: 4
• 质子供体: 1
• Log P: 1.41
• LOG S: -2.9
• 极化表面积: 38.82 Å^2
• 可自由旋转的化学键: 4