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

• ChemBase编号: 441122
• 分子式: C15H19N5OS
• 平均质量: 317.40926
• 单一同位素质量: 317.13103125
• SMILES: N1(C(=O)[C@@H]2CN(C[C@H]1CC2)Cc1nc[nH]c1)Cc1ncsc1
• Canonical SMILES: O=C1[C@H]2CC[C@@H](N1Cc1ncsc1)CN(C2)Cc1nc[nH]c1
• InChI: InChI=1S/C15H19N5OS/c21-15-11-1-2-14(20(15)6-13-8-22-10-18-13)7-19(4-11)5-12-3-16-9-17-12/h3,8-11,14H,1-2,4-7H2,(H,16,17)/t11-,14+/m0/s1
• InChIKey: BIQQOXMVXUPSKD-SMDDNHRTSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-(1H-imidazol-4-ylmethyl)-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-3-(1H-imidazol-4-ylmethyl)-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-3-(1H-imidazol-4-ylmethyl)-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

理论计算性质

JChem

• Acid pKa: 12.908627
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.1274669
• LogD (pH = 7.4): -0.011077238
• Log P: 0.100051984
• 摩尔折射率: 83.8768 cm^3
• 极化性: 32.395855 Å^3
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.88
• LOG S: -2.07
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 4