(1S,5R)-3-(4,6-dihydroxypyridine-3-carbonyl)-6-(3-methylbut-2-en-1-yl)-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 712120
• 分子式: C18H23N3O4
• 平均质量: 345.39292
• 单一同位素质量: 345.16885623
• SMILES: N1(C(=O)c2c(cc(nc2)O)O)C[C@H]2C(=O)N([C@@H](C1)CC2)CC=C(C)C
• Canonical SMILES: CC(=CCN1[C@@H]2CC[C@H](C1=O)CN(C2)C(=O)c1cnc(cc1O)O)C
• InChI: InChI=1S/C18H23N3O4/c1-11(2)5-6-21-13-4-3-12(17(21)24)9-20(10-13)18(25)14-8-19-16(23)7-15(14)22/h5,7-8,12-13H,3-4,6,9-10H2,1-2H3,(H2,19,22,23)/t12-,13+/m0/s1
• InChIKey: KPKDHMXZQGIPDL-QWHCGFSZSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-(4,6-dihydroxypyridine-3-carbonyl)-6-(3-methylbut-2-en-1-yl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-3-(4,6-dihydroxypyridine-3-carbonyl)-6-(3-methylbut-2-en-1-yl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-3-[(4,6-dihydroxy-3-pyridinyl)carbonyl]-6-(3-methyl-2-buten-1-yl)-3,6-diazabicyclo[3.2.2]nonan-7-one

理论计算性质

JChem

• Acid pKa: 8.803796
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.8095943
• LogD (pH = 7.4): 1.7933751
• Log P: 1.8098085
• 摩尔折射率: 93.7111 cm^3
• 极化性: 35.139687 Å^3
• 极化表面积: 93.97 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -1.35
• LOG S: -1.88
• 极化表面积: 93.97 Å^2
• 可自由旋转的化学键: 3