3-(dimethyl-1,2-oxazol-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: 727698
• 分子式: C19H26N4O2S
• 平均质量: 374.50034
• 单一同位素质量: 374.17764709
• SMILES: N1(C(=O)CCc2c(onc2C)C)[C@H]2CN(Cc3ncsc3)C[C@@H](C1)CC2
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)Cc1ncsc1)CCc1c(C)noc1C
• InChI: InChI=1S/C19H26N4O2S/c1-13-18(14(2)25-21-13)5-6-19(24)23-8-15-3-4-17(23)10-22(7-15)9-16-11-26-12-20-16/h11-12,15,17H,3-10H2,1-2H3/t15-,17+/m0/s1
• InChIKey: PTQBYPNGPXICAK-DOTOQJQBSA-N

名称和登记号

名称

• IUPAC标准名: 3-(dimethyl-1,2-oxazol-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-(dimethyl-1,2-oxazol-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-(3,5-dimethyl-4-isoxazolyl)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: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.10627521
• LogD (pH = 7.4): 1.1623787
• Log P: 1.2733927
• 摩尔折射率: 101.9357 cm^3
• 极化性: 38.773926 Å^3
• 极化表面积: 62.47 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: 1.13
• LOG S: -2.9
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 5