(1S,5R)-3-(2-benzyl-1,3-thiazole-4-carbonyl)-6-methyl-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 513644
• 分子式: C19H21N3O2S
• 平均质量: 355.45394
• 单一同位素质量: 355.13544793
• SMILES: c1(nc(sc1)Cc1ccccc1)C(=O)N1C[C@H]2C(=O)N([C@@H](C1)CC2)C
• Canonical SMILES: CN1[C@@H]2CC[C@H](C1=O)CN(C2)C(=O)c1csc(n1)Cc1ccccc1
• InChI: InChI=1S/C19H21N3O2S/c1-21-15-8-7-14(18(21)23)10-22(11-15)19(24)16-12-25-17(20-16)9-13-5-3-2-4-6-13/h2-6,12,14-15H,7-11H2,1H3/t14-,15+/m0/s1
• InChIKey: DJALEQVBBNMOCZ-LSDHHAIUSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.0309544
• LogD (pH = 7.4): 2.0309556
• Log P: 2.0309556
• 摩尔折射率: 96.4735 cm^3
• 极化性: 36.81146 Å^3
• 极化表面积: 53.51 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: 3
• 质子供体: 0
• Log P: 0.74
• LOG S: -2.42
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 3