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

• ChemBase编号: 446681
• 分子式: C17H20N4O3S
• 平均质量: 360.4307
• 单一同位素质量: 360.12561152
• SMILES: N1(C(=O)[C@@H]2CN(C(=O)Cc3onc(c3)C)C[C@H]1CC2)Cc1ncsc1
• Canonical SMILES: Cc1noc(c1)CC(=O)N1C[C@@H]2CC[C@H](C1)N(C2=O)Cc1ncsc1
• InChI: InChI=1S/C17H20N4O3S/c1-11-4-15(24-19-11)5-16(22)20-6-12-2-3-14(8-20)21(17(12)23)7-13-9-25-10-18-13/h4,9-10,12,14H,2-3,5-8H2,1H3/t12-,14+/m0/s1
• InChIKey: UBDJYYBFHMIGOM-GXTWGEPZSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-[2-(3-methyl-1,2-oxazol-5-yl)acetyl]-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-3-[2-(3-methyl-1,2-oxazol-5-yl)acetyl]-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-3-[(3-methyl-5-isoxazolyl)acetyl]-6-(1,3-thiazol-4-ylmethyl)-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): -0.11042052
• LogD (pH = 7.4): -0.11027402
• Log P: -0.11027215
• 摩尔折射率: 91.7357 cm^3
• 极化性: 34.935253 Å^3
• 极化表面积: 79.54 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: 5
• 质子供体: 0
• Log P: -0.6
• LOG S: -2.63
• 极化表面积: 79.54 Å^2
• 可自由旋转的化学键: 4