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

• ChemBase编号: 690708
• 分子式: C17H20N4O4S
• 平均质量: 376.4301
• 单一同位素质量: 376.12052614
• SMILES: S(=O)(=O)(c1c(onc1)C)N1C[C@@H]2N(C(=O)[C@H](C1)CC2)Cc1ncccc1
• Canonical SMILES: O=C1[C@H]2CC[C@@H](N1Cc1ccccn1)CN(C2)S(=O)(=O)c1cnoc1C
• InChI: InChI=1S/C17H20N4O4S/c1-12-16(8-19-25-12)26(23,24)20-9-13-5-6-15(11-20)21(17(13)22)10-14-4-2-3-7-18-14/h2-4,7-8,13,15H,5-6,9-11H2,1H3/t13-,15+/m0/s1
• InChIKey: CPWJJQDDCIYUEJ-DZGCQCFKSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-[(5-methyl-1,2-oxazol-4-yl)sulfonyl]-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-3-(5-methyl-1,2-oxazol-4-ylsulfonyl)-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-3-[(5-methylisoxazol-4-yl)sulfonyl]-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.080995
• LogD (pH = 7.4): -0.063549586
• Log P: -0.06332223
• 摩尔折射率: 94.0792 cm^3
• 极化性: 36.65061 Å^3
• 极化表面积: 96.61 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: 6
• 质子供体: 0
• Log P: -0.13
• LOG S: -1.84
• 极化表面积: 96.61 Å^2
• 可自由旋转的化学键: 3