(1S,5R)-6-(2-methoxyethyl)-3-[3-(5-methyl-1H-1,2,4-triazol-3-yl)propanoyl]-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 678499
• 分子式: C16H25N5O3
• 平均质量: 335.4014
• 单一同位素质量: 335.19573969
• SMILES: C1(=O)N([C@H]2CN(C(=O)CCc3nc([nH]n3)C)C[C@@H]1CC2)CCOC
• Canonical SMILES: COCCN1[C@@H]2CC[C@H](C1=O)CN(C2)C(=O)CCc1n[nH]c(n1)C
• InChI: InChI=1S/C16H25N5O3/c1-11-17-14(19-18-11)5-6-15(22)20-9-12-3-4-13(10-20)21(16(12)23)7-8-24-2/h12-13H,3-10H2,1-2H3,(H,17,18,19)/t12-,13+/m0/s1
• InChIKey: HJUZEMCSOIWCBA-QWHCGFSZSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.131255
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.51740485
• LogD (pH = 7.4): -0.5243813
• Log P: -0.51660955
• 摩尔折射率: 89.0817 cm^3
• 极化性: 33.693375 Å^3
• 极化表面积: 91.42 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.93
• LOG S: -2.16
• 极化表面积: 91.42 Å^2
• 可自由旋转的化学键: 6