(1S,5R)-6-(cyclopropanesulfonyl)-3-(pyridine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 753239
• 分子式: C16H21N3O3S
• 平均质量: 335.42124
• 单一同位素质量: 335.13036255
• SMILES: S(=O)(=O)(N1[C@H]2CN(C(=O)c3ncccc3)C[C@@H](C1)CC2)C1CC1
• Canonical SMILES: O=C(c1ccccn1)N1C[C@@H]2CC[C@H](C1)N(C2)S(=O)(=O)C1CC1
• InChI: InChI=1S/C16H21N3O3S/c20-16(15-3-1-2-8-17-15)18-9-12-4-5-13(11-18)19(10-12)23(21,22)14-6-7-14/h1-3,8,12-14H,4-7,9-11H2/t12-,13+/m0/s1
• InChIKey: YZUOSRGCESLXJB-QWHCGFSZSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-(cyclopropanesulfonyl)-3-(pyridine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-6-(cyclopropanesulfonyl)-3-(pyridine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-6-(cyclopropylsulfonyl)-3-(2-pyridinylcarbonyl)-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.34848246
• LogD (pH = 7.4): 0.3484978
• Log P: 0.348498
• 摩尔折射率: 85.6034 cm^3
• 极化性: 33.86545 Å^3
• 极化表面积: 70.58 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.12
• LOG S: -3.06
• 极化表面积: 70.58 Å^2
• 可自由旋转的化学键: 2