(1R,5S)-3-({2-[2-(1H-imidazol-1-yl)ethoxy]-3-methoxyphenyl}methyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 553619
• 分子式: C20H26N4O3
• 平均质量: 370.44544
• 单一同位素质量: 370.20049071
• SMILES: C1(=O)[C@H]2CN(Cc3c(c(OC)ccc3)OCCn3cncc3)C[C@@H](N1)CC2
• Canonical SMILES: COc1cccc(c1OCCn1ccnc1)CN1C[C@@H]2CC[C@H](C1)C(=O)N2
• InChI: InChI=1S/C20H26N4O3/c1-26-18-4-2-3-15(19(18)27-10-9-23-8-7-21-14-23)11-24-12-16-5-6-17(13-24)22-20(16)25/h2-4,7-8,14,16-17H,5-6,9-13H2,1H3,(H,22,25)/t16-,17+/m1/s1
• InChIKey: PAEJBZLBAXGLBY-SJORKVTESA-N

名称和登记号

名称

• IUPAC标准名: (1R,5S)-3-({2-[2-(1H-imidazol-1-yl)ethoxy]-3-methoxyphenyl}methyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1R,5S)-3-({2-[2-(imidazol-1-yl)ethoxy]-3-methoxyphenyl}methyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1R*,5S*)-3-{2-[2-(1H-imidazol-1-yl)ethoxy]-3-methoxybenzyl}-3,6-diazabicyclo[3.2.2]nonan-7-one

理论计算性质

JChem

• Acid pKa: 13.997967
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.012585
• LogD (pH = 7.4): 0.2213128
• Log P: 1.0402206
• 摩尔折射率: 102.1156 cm^3
• 极化性: 39.551937 Å^3
• 极化表面积: 68.62 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.17
• LOG S: -3.07
• 极化表面积: 68.62 Å^2
• 可自由旋转的化学键: 7