1-[(1R,5R)-3-methanesulfonyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-(1-methyl-1H-pyrrol-2-yl)ethane-1,2-dione

• ChemBase编号: 673602
• 分子式: C15H21N3O4S
• 平均质量: 339.40994
• 单一同位素质量: 339.12527717
• SMILES: S(=O)(=O)(N1C[C@@H]2N(C(=O)C(=O)c3n(ccc3)C)C[C@H](C1)CC2)C
• Canonical SMILES: O=C(C(=O)c1cccn1C)N1C[C@H]2CC[C@@H]1CN(C2)S(=O)(=O)C
• InChI: InChI=1S/C15H21N3O4S/c1-16-7-3-4-13(16)14(19)15(20)18-9-11-5-6-12(18)10-17(8-11)23(2,21)22/h3-4,7,11-12H,5-6,8-10H2,1-2H3/t11-,12+/m0/s1
• InChIKey: SYTMKWFVDOYMJC-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-(1-methyl-1H-pyrrol-2-yl)ethane-1,2-dione
• IUPAC传统名: 1-[(1R,5R)-3-methanesulfonyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-(1-methylpyrrol-2-yl)ethane-1,2-dione
• 别名: 1-(1-methyl-1H-pyrrol-2-yl)-2-[(1R*,5R*)-3-(methylsulfonyl)-3,6-diazabicyclo[3.2.2]non-6-yl]-2-oxoethanone

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.50640285
• LogD (pH = 7.4): -0.50640285
• Log P: -0.50640285
• 摩尔折射率: 85.148 cm^3
• 极化性: 33.42525 Å^3
• 极化表面积: 79.69 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: -0.81
• LOG S: -2.29
• 极化表面积: 79.69 Å^2
• 可自由旋转的化学键: 2