(1R,5S)-3-({5-[(4-methylphenyl)sulfanyl]furan-2-yl}methyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 602629
• 分子式: C19H22N2O2S
• 平均质量: 342.45518
• 单一同位素质量: 342.14019895
• SMILES: C1(=O)[C@H]2CN(Cc3oc(cc3)Sc3ccc(cc3)C)C[C@@H](N1)CC2
• Canonical SMILES: Cc1ccc(cc1)Sc1ccc(o1)CN1C[C@@H]2CC[C@H](C1)C(=O)N2
• InChI: InChI=1S/C19H22N2O2S/c1-13-2-7-17(8-3-13)24-18-9-6-16(23-18)12-21-10-14-4-5-15(11-21)20-19(14)22/h2-3,6-9,14-15H,4-5,10-12H2,1H3,(H,20,22)/t14-,15+/m1/s1
• InChIKey: XQZVZBZUQCSWLQ-CABCVRRESA-N

名称和登记号

名称

• IUPAC标准名: (1R,5S)-3-({5-[(4-methylphenyl)sulfanyl]furan-2-yl}methyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1R,5S)-3-({5-[(4-methylphenyl)sulfanyl]furan-2-yl}methyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1R*,5S*)-3-({5-[(4-methylphenyl)thio]-2-furyl}methyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 4
• 质子受体: 3
• 质子供体: 1
• Log P: 2.67
• LOG S: -3.98
• 极化表面积: 45.48 Å^2

JChem

• 里宾斯基五规则: true
• Acid pKa: 13.483395
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.87443995
• LogD (pH = 7.4): 2.6332228
• Log P: 3.3003447
• 摩尔折射率: 96.6182 cm^3
• 极化性: 37.60527 Å^3
• 极化表面积: 45.48 Å^2
• 可自由旋转的化学键: 4