1-[(1R,5R)-3-methanesulfonyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-(2-methyl-1,3-thiazol-4-yl)ethan-1-one

• ChemBase编号: 779461
• 分子式: C14H21N3O3S2
• 平均质量: 343.46484
• 单一同位素质量: 343.10243355
• SMILES: S(=O)(=O)(N1C[C@@H]2N(C(=O)Cc3nc(sc3)C)C[C@H](C1)CC2)C
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)S(=O)(=O)C)Cc1csc(n1)C
• InChI: InChI=1S/C14H21N3O3S2/c1-10-15-12(9-21-10)5-14(18)17-7-11-3-4-13(17)8-16(6-11)22(2,19)20/h9,11,13H,3-8H2,1-2H3/t11-,13+/m0/s1
• InChIKey: PLNUVDUCLGQHBA-WCQYABFASA-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-(2-methyl-1,3-thiazol-4-yl)ethan-1-one
• IUPAC传统名: 1-[(1R,5R)-3-methanesulfonyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-(2-methyl-1,3-thiazol-4-yl)ethanone
• 别名: (1R*,5R*)-3-(methylsulfonyl)-6-[(2-methyl-1,3-thiazol-4-yl)acetyl]-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): -0.44310698
• LogD (pH = 7.4): -0.44176677
• Log P: -0.44174966
• 摩尔折射率: 84.002 cm^3
• 极化性: 33.454796 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: 0.53
• LOG S: -2.16
• 极化表面积: 70.58 Å^2
• 可自由旋转的化学键: 2