(1S,5R)-6-methyl-3-[2-(2-phenyl-1,3-thiazol-4-yl)acetyl]-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 816649
• 分子式: C19H21N3O2S
• 平均质量: 355.45394
• 单一同位素质量: 355.13544793
• SMILES: C1(=O)N([C@H]2CN(C(=O)Cc3nc(sc3)c3ccccc3)C[C@@H]1CC2)C
• Canonical SMILES: CN1[C@@H]2CC[C@H](C1=O)CN(C2)C(=O)Cc1csc(n1)c1ccccc1
• InChI: InChI=1S/C19H21N3O2S/c1-21-16-8-7-14(19(21)24)10-22(11-16)17(23)9-15-12-25-18(20-15)13-5-3-2-4-6-13/h2-6,12,14,16H,7-11H2,1H3/t14-,16+/m0/s1
• InChIKey: XYYFLKQYFYZHLZ-GOEBONIOSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-methyl-3-[2-(2-phenyl-1,3-thiazol-4-yl)acetyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-6-methyl-3-[2-(2-phenyl-1,3-thiazol-4-yl)acetyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-6-methyl-3-[(2-phenyl-1,3-thiazol-4-yl)acetyl]-3,6-diazabicyclo[3.2.2]nonan-7-one

理论计算性质

JChem

• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.0783374
• LogD (pH = 7.4): 2.0784848
• Log P: 2.0784867
• 摩尔折射率: 106.4639 cm^3
• 极化性: 37.757137 Å^3
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 3

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.17
• LOG S: -3.65
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 3