N,N-dimethyl-2-[(1S,5R)-7-oxo-3-[2-(phenylsulfanyl)ethyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]acetamide

• ChemBase编号: 464200
• 分子式: C19H27N3O2S
• 平均质量: 361.50158
• 单一同位素质量: 361.18239812
• SMILES: N1(C(=O)[C@@H]2CN(C[C@H]1CC2)CCSc1ccccc1)CC(=O)N(C)C
• Canonical SMILES: CN(C(=O)CN1[C@@H]2CC[C@H](C1=O)CN(C2)CCSc1ccccc1)C
• InChI: InChI=1S/C19H27N3O2S/c1-20(2)18(23)14-22-16-9-8-15(19(22)24)12-21(13-16)10-11-25-17-6-4-3-5-7-17/h3-7,15-16H,8-14H2,1-2H3/t15-,16+/m0/s1
• InChIKey: MDGMRFQVCBLURA-JKSUJKDBSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-2-[(1S,5R)-7-oxo-3-[2-(phenylsulfanyl)ethyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]acetamide
• IUPAC传统名: N,N-dimethyl-2-[(1S,5R)-7-oxo-3-[2-(phenylsulfanyl)ethyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]acetamide
• 别名: N,N-dimethyl-2-{(1S*,5R*)-7-oxo-3-[2-(phenylthio)ethyl]-3,6-diazabicyclo[3.2.2]non-6-yl}acetamide

理论计算性质

JChem

• Acid pKa: 19.53282
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.0777646
• LogD (pH = 7.4): 0.6613716
• Log P: 1.2364846
• 摩尔折射率: 102.2841 cm^3
• 极化性: 39.7987 Å^3
• 极化表面积: 43.86 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: 3
• 质子供体: 0
• Log P: 1.87
• LOG S: -3.43
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 6