(1S,5R)-6-benzyl-3-{[4-(propan-2-yl)-1,2,3-thiadiazol-5-yl]methyl}-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 454134
• 分子式: C20H26N4OS
• 平均质量: 370.51164
• 单一同位素质量: 370.18273247
• SMILES: N1(C(=O)[C@@H]2CN(Cc3c(nns3)C(C)C)C[C@H]1CC2)Cc1ccccc1
• Canonical SMILES: O=C1[C@H]2CC[C@@H](N1Cc1ccccc1)CN(C2)Cc1snnc1C(C)C
• InChI: InChI=1S/C20H26N4OS/c1-14(2)19-18(26-22-21-19)13-23-11-16-8-9-17(12-23)24(20(16)25)10-15-6-4-3-5-7-15/h3-7,14,16-17H,8-13H2,1-2H3/t16-,17+/m0/s1
• InChIKey: QLZWFBVHPHCNLK-DLBZAZTESA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-benzyl-3-{[4-(propan-2-yl)-1,2,3-thiadiazol-5-yl]methyl}-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-6-benzyl-3-[(4-isopropyl-1,2,3-thiadiazol-5-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-6-benzyl-3-[(4-isopropyl-1,2,3-thiadiazol-5-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-7-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.9515611
• LogD (pH = 7.4): 3.3375952
• Log P: 3.4928548
• 摩尔折射率: 104.633 cm^3
• 极化性: 40.14087 Å^3
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.18
• LOG S: -4.62
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 5