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

• ChemBase编号: 699788
• 分子式: C19H24N4OS
• 平均质量: 356.48506
• 单一同位素质量: 356.16708241
• SMILES: c1(sc(nn1)C(C)C)N1C[C@H]2C(=O)N([C@@H](C1)CC2)Cc1ccccc1
• Canonical SMILES: CC(c1nnc(s1)N1C[C@@H]2CC[C@H](C1)N(C2=O)Cc1ccccc1)C
• InChI: InChI=1S/C19H24N4OS/c1-13(2)17-20-21-19(25-17)22-11-15-8-9-16(12-22)23(18(15)24)10-14-6-4-3-5-7-14/h3-7,13,15-16H,8-12H2,1-2H3/t15-,16+/m0/s1
• InChIKey: ITJANOQFALZJLH-JKSUJKDBSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-benzyl-3-[5-(propan-2-yl)-1,3,4-thiadiazol-2-yl]-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-6-benzyl-3-(5-isopropyl-1,3,4-thiadiazol-2-yl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-6-benzyl-3-(5-isopropyl-1,3,4-thiadiazol-2-yl)-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): 3.3893
• LogD (pH = 7.4): 3.3893154
• Log P: 3.3893154
• 摩尔折射率: 101.0905 cm^3
• 极化性: 37.90107 Å^3
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.2
• LOG S: -3.68
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 4