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

• ChemBase编号: 741980
• 分子式: C17H21N5O2S
• 平均质量: 359.44594
• 单一同位素质量: 359.14159594
• SMILES: N1(C(=O)[C@@H]2CN(C(=O)CCn3nccc3)C[C@H]1CC2)Cc1ncsc1
• Canonical SMILES: O=C(N1C[C@@H]2CC[C@H](C1)N(C2=O)Cc1ncsc1)CCn1cccn1
• InChI: InChI=1S/C17H21N5O2S/c23-16(4-7-21-6-1-5-19-21)20-8-13-2-3-15(10-20)22(17(13)24)9-14-11-25-12-18-14/h1,5-6,11-13,15H,2-4,7-10H2/t13-,15+/m0/s1
• InChIKey: AUILDJPTDVLCPG-DZGCQCFKSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-[3-(1H-pyrazol-1-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-(pyrazol-1-yl)propanoyl]-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-3-[3-(1H-pyrazol-1-yl)propanoyl]-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): -0.021359567
• LogD (pH = 7.4): -0.021084534
• Log P: -0.021081027
• 摩尔折射率: 104.2045 cm^3
• 极化性: 35.797207 Å^3
• 极化表面积: 71.33 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: 4
• 质子供体: 0
• Log P: -0.38
• LOG S: -2.81
• 极化表面积: 71.33 Å^2
• 可自由旋转的化学键: 5