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

• ChemBase编号: 444435
• 分子式: C18H26N4O3S
• 平均质量: 378.48904
• 单一同位素质量: 378.17256171
• SMILES: N1(C(=O)[C@@H]2CN(C(=O)CCN3CCOCC3)C[C@H]1CC2)Cc1ncsc1
• Canonical SMILES: O=C(N1C[C@@H]2CC[C@H](C1)N(C2=O)Cc1ncsc1)CCN1CCOCC1
• InChI: InChI=1S/C18H26N4O3S/c23-17(3-4-20-5-7-25-8-6-20)21-9-14-1-2-16(11-21)22(18(14)24)10-15-12-26-13-19-15/h12-14,16H,1-11H2/t14-,16+/m0/s1
• InChIKey: CIKGJBAACSLXKC-GOEBONIOSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-[3-(morpholin-4-yl)propanoyl]-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-3-[3-(morpholin-4-yl)propanoyl]-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-3-(3-morpholin-4-ylpropanoyl)-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): -2.090488
• LogD (pH = 7.4): -0.6391536
• Log P: -0.4505179
• 摩尔折射率: 98.3057 cm^3
• 极化性: 38.247894 Å^3
• 极化表面积: 65.98 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: -0.87
• LOG S: -2.53
• 极化表面积: 65.98 Å^2
• 可自由旋转的化学键: 5