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

• ChemBase编号: 566872
• 分子式: C17H24N4O3S
• 平均质量: 364.46246
• 单一同位素质量: 364.15691165
• SMILES: N1(C(=O)[C@@H]2CN(CC(=O)N3CCOCC3)C[C@H]1CC2)Cc1ncsc1
• Canonical SMILES: O=C(N1CCOCC1)CN1C[C@@H]2CC[C@H](C1)N(C2=O)Cc1ncsc1
• InChI: InChI=1S/C17H24N4O3S/c22-16(20-3-5-24-6-4-20)10-19-7-13-1-2-15(9-19)21(17(13)23)8-14-11-25-12-18-14/h11-13,15H,1-10H2/t13-,15+/m0/s1
• InChIKey: NJUUKHQBDYSUJN-DZGCQCFKSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-[2-(morpholin-4-yl)-2-oxoethyl]-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-3-[2-(morpholin-4-yl)-2-oxoethyl]-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-3-(2-morpholin-4-yl-2-oxoethyl)-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: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.0553079
• LogD (pH = 7.4): -0.7957413
• Log P: -0.68753064
• 摩尔折射率: 93.6063 cm^3
• 极化性: 36.417995 Å^3
• 极化表面积: 65.98 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: -0.11
• LOG S: -3.07
• 极化表面积: 65.98 Å^2
• 可自由旋转的化学键: 4