4-{[(1S,5R)-3-[(4-methoxyphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl}benzamide

• ChemBase编号: 414409
• 分子式: C23H29N3O2
• 平均质量: 379.49526
• 单一同位素质量: 379.22597718
• SMILES: N1([C@H]2CN(C[C@@H](C1)CC2)Cc1ccc(cc1)OC)Cc1ccc(C(=O)N)cc1
• Canonical SMILES: COc1ccc(cc1)CN1C[C@@H]2CC[C@H](C1)N(C2)Cc1ccc(cc1)C(=O)N
• InChI: InChI=1S/C23H29N3O2/c1-28-22-10-5-17(6-11-22)12-25-13-19-4-9-21(16-25)26(15-19)14-18-2-7-20(8-3-18)23(24)27/h2-3,5-8,10-11,19,21H,4,9,12-16H2,1H3,(H2,24,27)/t19-,21+/m0/s1
• InChIKey: QKRYEOGFNDSJJS-PZJWPPBQSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[(1S,5R)-3-[(4-methoxyphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl}benzamide
• IUPAC传统名: 4-{[(1S,5R)-3-[(4-methoxyphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl}benzamide
• 别名: 4-{[(1S*,5R*)-3-(4-methoxybenzyl)-3,6-diazabicyclo[3.2.2]non-6-yl]methyl}benzamide

理论计算性质

JChem

• Acid pKa: 14.487316
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.3753834
• LogD (pH = 7.4): 1.7105924
• Log P: 2.7492905
• 摩尔折射率: 112.6264 cm^3
• 极化性: 43.442936 Å^3
• 极化表面积: 58.8 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: 4
• 质子供体: 1
• Log P: 2.01
• LOG S: -3.68
• 极化表面积: 58.8 Å^2
• 可自由旋转的化学键: 6