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

• ChemBase编号: 634867
• 分子式: C19H25N3O2S
• 平均质量: 359.4857
• 单一同位素质量: 359.16674806
• SMILES: N1(C(=O)[C@@H]2CN(C[C@H]1CC2)Cc1oc(cc1)CCC)Cc1ncsc1
• Canonical SMILES: CCCc1ccc(o1)CN1C[C@@H]2CC[C@H](C1)N(C2=O)Cc1ncsc1
• InChI: InChI=1S/C19H25N3O2S/c1-2-3-17-6-7-18(24-17)11-21-8-14-4-5-16(10-21)22(19(14)23)9-15-12-25-13-20-15/h6-7,12-14,16H,2-5,8-11H2,1H3/t14-,16+/m0/s1
• InChIKey: OZRUGHDHFWRKGU-GOEBONIOSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.23246312
• LogD (pH = 7.4): 1.9222435
• Log P: 2.363949
• 摩尔折射率: 98.1098 cm^3
• 极化性: 37.87388 Å^3

Provided by Chembridge

• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 4
• 质子供体: 0
• Log P: 2.18
• LOG S: -3.68