(1S,6R)-3-methyl-9-({5-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl}methyl)-3,9-diazabicyclo[4.2.1]nonan-4-one

• ChemBase编号: 750847
• 分子式: C16H21N5O2S
• 平均质量: 347.43524
• 单一同位素质量: 347.14159594
• SMILES: c1(n(cnn1)C)Sc1oc(CN2[C@H]3CC(=O)N(C[C@@H]2CC3)C)cc1
• Canonical SMILES: O=C1C[C@H]2CC[C@@H](CN1C)N2Cc1ccc(o1)Sc1nncn1C
• InChI: InChI=1S/C16H21N5O2S/c1-19-8-12-4-3-11(7-14(19)22)21(12)9-13-5-6-15(23-13)24-16-18-17-10-20(16)2/h5-6,10-12H,3-4,7-9H2,1-2H3/t11-,12+/m1/s1
• InChIKey: DOCITYISHBDBDV-NEPJUHHUSA-N

名称和登记号

名称

• IUPAC标准名: (1S,6R)-3-methyl-9-({5-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl}methyl)-3,9-diazabicyclo[4.2.1]nonan-4-one
• IUPAC传统名: (1S,6R)-3-methyl-9-({5-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl}methyl)-3,9-diazabicyclo[4.2.1]nonan-4-one
• 别名: (1S*,6R*)-3-methyl-9-({5-[(4-methyl-4H-1,2,4-triazol-3-yl)thio]-2-furyl}methyl)-3,9-diazabicyclo[4.2.1]nonan-4-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.8137479
• LogD (pH = 7.4): -0.039942436
• Log P: 0.79114634
• 摩尔折射率: 93.782 cm^3
• 极化性: 35.447083 Å^3
• 极化表面积: 67.4 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: 5
• 质子供体: 0
• Log P: 0.99
• LOG S: -2.58
• 极化表面积: 67.4 Å^2
• 可自由旋转的化学键: 4