(1S,5R)-6-(2-methoxyethyl)-3-{2-[(3-methoxyphenyl)sulfanyl]acetyl}-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 596248
• 分子式: C19H26N2O4S
• 平均质量: 378.48574
• 单一同位素质量: 378.16132832
• SMILES: C1(=O)N([C@H]2CN(C(=O)CSc3cc(OC)ccc3)C[C@@H]1CC2)CCOC
• Canonical SMILES: COCCN1[C@@H]2CC[C@H](C1=O)CN(C2)C(=O)CSc1cccc(c1)OC
• InChI: InChI=1S/C19H26N2O4S/c1-24-9-8-21-15-7-6-14(19(21)23)11-20(12-15)18(22)13-26-17-5-3-4-16(10-17)25-2/h3-5,10,14-15H,6-9,11-13H2,1-2H3/t14-,15+/m0/s1
• InChIKey: IZOCBQOOWBVFLQ-LSDHHAIUSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-(2-methoxyethyl)-3-{2-[(3-methoxyphenyl)sulfanyl]acetyl}-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-6-(2-methoxyethyl)-3-{2-[(3-methoxyphenyl)sulfanyl]acetyl}-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-6-(2-methoxyethyl)-3-{[(3-methoxyphenyl)thio]acetyl}-3,6-diazabicyclo[3.2.2]nonan-7-one

理论计算性质

JChem

• Acid pKa: 18.824587
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.9615447
• LogD (pH = 7.4): 0.9615449
• Log P: 0.9615449
• 摩尔折射率: 101.7161 cm^3
• 极化性: 39.667747 Å^3
• 极化表面积: 59.08 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: 4
• 质子供体: 0
• Log P: 1.63
• LOG S: -3.35
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 7