N-[(2-methoxyphenyl)methyl]-2-[(1S,5R)-3-(oxan-4-yl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]acetamide

• ChemBase编号: 469247
• 分子式: C22H33N3O3
• 平均质量: 387.51572
• 单一同位素质量: 387.25219193
• SMILES: N1([C@H]2CN(C[C@@H](C1)CC2)C1CCOCC1)CC(=O)NCc1c(OC)cccc1
• Canonical SMILES: COc1ccccc1CNC(=O)CN1C[C@H]2CC[C@@H]1CN(C2)C1CCOCC1
• InChI: InChI=1S/C22H33N3O3/c1-27-21-5-3-2-4-18(21)12-23-22(26)16-25-14-17-6-7-20(25)15-24(13-17)19-8-10-28-11-9-19/h2-5,17,19-20H,6-16H2,1H3,(H,23,26)/t17-,20+/m0/s1
• InChIKey: HURMQEQDOKHOEQ-FXAWDEMLSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-methoxyphenyl)methyl]-2-[(1S,5R)-3-(oxan-4-yl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]acetamide
• IUPAC传统名: N-[(2-methoxyphenyl)methyl]-2-[(1S,5R)-3-(oxan-4-yl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]acetamide
• 别名: N-(2-methoxybenzyl)-2-[(1S*,5R*)-3-(tetrahydro-2H-pyran-4-yl)-3,6-diazabicyclo[3.2.2]non-6-yl]acetamide

理论计算性质

JChem

• Acid pKa: 15.4079075
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.4364114
• LogD (pH = 7.4): -1.3871814
• Log P: 1.03008
• 摩尔折射率: 110.2144 cm^3
• 极化性: 43.233593 Å^3
• 极化表面积: 54.04 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.45
• LOG S: -4.97
• 极化表面积: 54.04 Å^2
• 可自由旋转的化学键: 6