(1S,5R)-3-(morpholine-4-carbonyl)-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 527281
• 分子式: C16H22N4O3S
• 平均质量: 350.43588
• 单一同位素质量: 350.14126158
• SMILES: N1(C(=O)N2CCOCC2)C[C@H]2C(=O)N([C@@H](C1)CC2)Cc1ncsc1
• Canonical SMILES: O=C(N1C[C@@H]2CC[C@H](C1)N(C2=O)Cc1ncsc1)N1CCOCC1
• InChI: InChI=1S/C16H22N4O3S/c21-15-12-1-2-14(20(15)8-13-10-24-11-17-13)9-19(7-12)16(22)18-3-5-23-6-4-18/h10-12,14H,1-9H2/t12-,14+/m0/s1
• InChIKey: LWTXHWFUGYLVQL-GXTWGEPZSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-(morpholine-4-carbonyl)-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-3-(morpholine-4-carbonyl)-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-3-(morpholin-4-ylcarbonyl)-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): -0.46536636
• LogD (pH = 7.4): -0.46522433
• Log P: -0.4652225
• 摩尔折射率: 88.6474 cm^3
• 极化性: 34.219696 Å^3
• 极化表面积: 65.98 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: -0.71
• LOG S: -2.46
• 极化表面积: 65.98 Å^2
• 可自由旋转的化学键: 2