N-[(2-methylphenyl)methyl]-2-[(1S,5R)-7-oxo-6-propyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]acetamide

• ChemBase编号: 858149
• 分子式: C20H29N3O2
• 平均质量: 343.46316
• 单一同位素质量: 343.22597718
• SMILES: C1(=O)N([C@H]2CN(C[C@@H]1CC2)CC(=O)NCc1c(C)cccc1)CCC
• Canonical SMILES: CCCN1[C@@H]2CC[C@H](C1=O)CN(C2)CC(=O)NCc1ccccc1C
• InChI: InChI=1S/C20H29N3O2/c1-3-10-23-18-9-8-17(20(23)25)12-22(13-18)14-19(24)21-11-16-7-5-4-6-15(16)2/h4-7,17-18H,3,8-14H2,1-2H3,(H,21,24)/t17-,18+/m0/s1
• InChIKey: BMTDJEBEVMTQSU-ZWKOTPCHSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-methylphenyl)methyl]-2-[(1S,5R)-7-oxo-6-propyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]acetamide
• IUPAC传统名: N-[(2-methylphenyl)methyl]-2-[(1S,5R)-7-oxo-6-propyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]acetamide
• 别名: N-(2-methylbenzyl)-2-[(1S*,5R*)-7-oxo-6-propyl-3,6-diazabicyclo[3.2.2]non-3-yl]acetamide

理论计算性质

JChem

• LogD (pH = 5.5): -0.24486813
• LogD (pH = 7.4): 1.4672072
• Log P: 1.9597808
• 摩尔折射率: 99.2627 cm^3
• 极化性: 38.51545 Å^3
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 15.601608
• 质子受体: 3
• 质子供体: 1

Provided by Chembridge

• Log P: 2.8
• LOG S: -4.1
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 3
• 质子供体: 1