1-[(1R,5R)-3-methanesulfonyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-(3-methyl-1,2-oxazol-5-yl)ethan-1-one

• ChemBase编号: 834815
• 分子式: C14H21N3O4S
• 平均质量: 327.39924
• 单一同位素质量: 327.12527717
• SMILES: S(=O)(=O)(N1C[C@@H]2N(C(=O)Cc3onc(c3)C)C[C@H](C1)CC2)C
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)S(=O)(=O)C)Cc1onc(c1)C
• InChI: InChI=1S/C14H21N3O4S/c1-10-5-13(21-15-10)6-14(18)17-8-11-3-4-12(17)9-16(7-11)22(2,19)20/h5,11-12H,3-4,6-9H2,1-2H3/t11-,12+/m0/s1
• InChIKey: KZVKTHFGBMBFGH-NWDGAFQWSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1R,5R)-3-methanesulfonyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-(3-methyl-1,2-oxazol-5-yl)ethan-1-one
• IUPAC传统名: 1-[(1R,5R)-3-methanesulfonyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-(3-methyl-1,2-oxazol-5-yl)ethanone
• 别名: (1R*,5R*)-6-[(3-methyl-5-isoxazolyl)acetyl]-3-(methylsulfonyl)-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• 摩尔折射率: 80.6359 cm^3
• 极化性: 31.679127 Å^3
• 极化表面积: 83.72 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.1935456
• LogD (pH = 7.4): -1.1935408
• Log P: -1.1935408

Provided by Chembridge

• 极化表面积: 83.72 Å^2
• 可自由旋转的化学键: 2
• 质子受体: 5
• 质子供体: 0
• Log P: -0.04
• LOG S: -2.86