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

• ChemBase编号: 692378
• 分子式: C19H27N5OS
• 平均质量: 373.51558
• 单一同位素质量: 373.19363151
• SMILES: N1(C(=O)[C@@H]2CN(C[C@H]1CC2)Cc1nc([nH]c1)CCCC)Cc1ncsc1
• Canonical SMILES: CCCCc1[nH]cc(n1)CN1C[C@@H]2CC[C@H](C1)N(C2=O)Cc1ncsc1
• InChI: InChI=1S/C19H27N5OS/c1-2-3-4-18-20-7-15(22-18)9-23-8-14-5-6-17(11-23)24(19(14)25)10-16-12-26-13-21-16/h7,12-14,17H,2-6,8-11H2,1H3,(H,20,22)/t14-,17+/m0/s1
• InChIKey: MQCYMUKECLHEAK-WMLDXEAASA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-[(2-butyl-1H-imidazol-4-yl)methyl]-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-3-[(2-butyl-1H-imidazol-4-yl)methyl]-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-3-[(2-butyl-1H-imidazol-4-yl)methyl]-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

理论计算性质

JChem

• Acid pKa: 13.28663
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.4073303
• LogD (pH = 7.4): 1.6628817
• Log P: 1.8127899
• 摩尔折射率: 102.1464 cm^3
• 极化性: 39.661407 Å^3
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.5
• LOG S: -2.34
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 7