(1S,5R)-3-(ethanesulfonyl)-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 667861
• 分子式: C15H21N3O3S
• 平均质量: 323.41054
• 单一同位素质量: 323.13036255
• SMILES: S(=O)(=O)(N1C[C@@H]2N(C(=O)[C@H](C1)CC2)Cc1ncccc1)CC
• Canonical SMILES: CCS(=O)(=O)N1C[C@H]2CC[C@@H](C1)C(=O)N2Cc1ccccn1
• InChI: InChI=1S/C15H21N3O3S/c1-2-22(20,21)17-9-12-6-7-14(11-17)18(15(12)19)10-13-5-3-4-8-16-13/h3-5,8,12,14H,2,6-7,9-11H2,1H3/t12-,14+/m0/s1
• InChIKey: CNPMDZCYZUNLQD-GXTWGEPZSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-(ethanesulfonyl)-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-3-(ethanesulfonyl)-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-3-(ethylsulfonyl)-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.25063056
• LogD (pH = 7.4): -0.23318525
• Log P: -0.23295788
• 摩尔折射率: 82.2109 cm^3
• 极化性: 32.950012 Å^3
• 极化表面积: 70.58 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: 4
• 质子供体: 0
• Log P: 0.28
• LOG S: -1.81
• 极化表面积: 70.58 Å^2
• 可自由旋转的化学键: 3