(1S,5R)-3-(1H-1,3-benzodiazol-2-ylmethyl)-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 365511
• 分子式: C19H21N5OS
• 平均质量: 367.46794
• 单一同位素质量: 367.14668132
• SMILES: N1(C(=O)[C@@H]2CN(C[C@H]1CC2)Cc1nc2c([nH]1)cccc2)Cc1ncsc1
• Canonical SMILES: O=C1[C@H]2CC[C@@H](N1Cc1cscn1)CN(C2)Cc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C19H21N5OS/c25-19-13-5-6-15(24(19)8-14-11-26-12-20-14)9-23(7-13)10-18-21-16-3-1-2-4-17(16)22-18/h1-4,11-13,15H,5-10H2,(H,21,22)/t13-,15+/m0/s1
• InChIKey: NIXLRSGLOFCSHI-DZGCQCFKSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-(1H-1,3-benzodiazol-2-ylmethyl)-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-3-(1H-1,3-benzodiazol-2-ylmethyl)-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-3-(1H-benzimidazol-2-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: 11.480404
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.38624576
• LogD (pH = 7.4): 1.4351466
• Log P: 1.4964747
• 摩尔折射率: 99.6817 cm^3
• 极化性: 39.857307 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: 1.65
• LOG S: -3.28
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 4