(1S,5R)-6-benzyl-3-(1,4-dithiepan-6-yl)-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 762633
• 分子式: C19H26N2OS2
• 平均质量: 362.55254
• 单一同位素质量: 362.14865546
• SMILES: N1(C(=O)[C@@H]2CN(C[C@H]1CC2)C1CSCCSC1)Cc1ccccc1
• Canonical SMILES: O=C1[C@H]2CC[C@@H](N1Cc1ccccc1)CN(C2)C1CSCCSC1
• InChI: InChI=1S/C19H26N2OS2/c22-19-16-6-7-17(21(19)10-15-4-2-1-3-5-15)12-20(11-16)18-13-23-8-9-24-14-18/h1-5,16-18H,6-14H2/t16-,17+/m0/s1
• InChIKey: IEBXLUZQIHHZGY-DLBZAZTESA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-benzyl-3-(1,4-dithiepan-6-yl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-6-benzyl-3-(1,4-dithiepan-6-yl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-6-benzyl-3-(1,4-dithiepan-6-yl)-3,6-diazabicyclo[3.2.2]nonan-7-one

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): -0.30762827
• LogD (pH = 7.4): 1.4295166
• Log P: 2.625922
• 摩尔折射率: 104.5048 cm^3
• 极化性: 40.942535 Å^3
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 2.78
• LOG S: -4.22
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 3