1-[(1S,5R)-3-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]-4-(1H-1,2,4-triazol-1-yl)butan-1-one

• ChemBase编号: 589578
• 分子式: C17H24N6OS
• 平均质量: 360.47706
• 单一同位素质量: 360.17323042
• SMILES: N1([C@H]2CN(Cc3ncsc3)C[C@@H](C1)CC2)C(=O)CCCn1ncnc1
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)Cc1cscn1)CCCn1cncn1
• InChI: InChI=1S/C17H24N6OS/c24-17(2-1-5-22-12-18-11-20-22)23-7-14-3-4-16(23)9-21(6-14)8-15-10-25-13-19-15/h10-14,16H,1-9H2/t14-,16+/m0/s1
• InChIKey: XRUFNLWYXQHPJD-GOEBONIOSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1S,5R)-3-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]-4-(1H-1,2,4-triazol-1-yl)butan-1-one
• IUPAC传统名: 1-[(1S,5R)-3-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]-4-(1,2,4-triazol-1-yl)butan-1-one
• 别名: (1S*,5R*)-3-(1,3-thiazol-4-ylmethyl)-6-[4-(1H-1,2,4-triazol-1-yl)butanoyl]-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): -1.1392627
• LogD (pH = 7.4): 0.12958
• Log P: 0.24059652
• 摩尔折射率: 108.4604 cm^3
• 极化性: 37.039978 Å^3
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: -0.42
• LOG S: -2.78
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 6