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

• ChemBase编号: 757776
• 分子式: C18H28N4O2S
• 平均质量: 364.50552
• 单一同位素质量: 364.19329716
• SMILES: N1(C(=O)CCN2CCOCC2)[C@H]2CN(Cc3ncsc3)C[C@@H](C1)CC2
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)Cc1cscn1)CCN1CCOCC1
• InChI: InChI=1S/C18H28N4O2S/c23-18(3-4-20-5-7-24-8-6-20)22-10-15-1-2-17(22)12-21(9-15)11-16-13-25-14-19-16/h13-15,17H,1-12H2/t15-,17+/m0/s1
• InChIKey: FVOXHWDGBPOVKY-DOTOQJQBSA-N

名称和登记号

名称

• IUPAC标准名: 3-(morpholin-4-yl)-1-[(1S,5R)-3-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]propan-1-one
• IUPAC传统名: 3-(morpholin-4-yl)-1-[(1S,5R)-3-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]propan-1-one
• 别名: (1S*,5R*)-6-[3-(4-morpholinyl)propanoyl]-3-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.539121
• LogD (pH = 7.4): -0.024476577
• Log P: 0.2090181
• 摩尔折射率: 98.6325 cm^3
• 极化性: 38.514557 Å^3
• 极化表面积: 48.91 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: -0.11
• LOG S: -3.07
• 极化表面积: 48.91 Å^2
• 可自由旋转的化学键: 5