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

• ChemBase编号: 456924
• 分子式: C17H21F3N2O
• 平均质量: 326.3566496
• 单一同位素质量: 326.16059796
• SMILES: N1(C(=O)CC(F)(F)F)[C@H]2CN(C[C@@H](C1)CC2)Cc1ccccc1
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)Cc1ccccc1)CC(F)(F)F
• InChI: InChI=1S/C17H21F3N2O/c18-17(19,20)8-16(23)22-11-14-6-7-15(22)12-21(10-14)9-13-4-2-1-3-5-13/h1-5,14-15H,6-12H2/t14-,15+/m0/s1
• InChIKey: YITVEZARBMUGRP-LSDHHAIUSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.847346
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): -0.4568922
• LogD (pH = 7.4): 1.2219405
• Log P: 2.6237056
• 摩尔折射率: 82.3028 cm^3
• 极化性: 31.066587 Å^3
• 极化表面积: 23.55 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: 2
• 质子供体: 0
• Log P: 3.21
• LOG S: -4.32
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 4