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

• ChemBase编号: 510760
• 分子式: C17H23N5OS
• 平均质量: 345.46242
• 单一同位素质量: 345.16233138
• SMILES: N1(C(=O)[C@@H]2CN(C[C@H]1CC2)CCCn1cncc1)Cc1ncsc1
• Canonical SMILES: O=C1[C@H]2CC[C@@H](N1Cc1ncsc1)CN(C2)CCCn1ccnc1
• InChI: InChI=1S/C17H23N5OS/c23-17-14-2-3-16(22(17)9-15-11-24-13-19-15)10-21(8-14)6-1-5-20-7-4-18-12-20/h4,7,11-14,16H,1-3,5-6,8-10H2/t14-,16+/m0/s1
• InChIKey: RFDAMTFNZUVBFW-GOEBONIOSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-[3-(1H-imidazol-1-yl)propyl]-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-3-[3-(imidazol-1-yl)propyl]-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-3-[3-(1H-imidazol-1-yl)propyl]-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): -2.8532429
• LogD (pH = 7.4): -0.9099292
• Log P: 0.37946364
• 摩尔折射率: 93.6375 cm^3
• 极化性: 35.989014 Å^3
• 极化表面积: 54.26 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: 4
• 质子供体: 0
• Log P: -0.29
• LOG S: -2.78
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 6