3-[(1R,5R)-3-(dimethylsulfamoyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]-N-(pyridin-3-yl)propanamide

• ChemBase编号: 503152
• 分子式: C17H27N5O3S
• 平均质量: 381.49298
• 单一同位素质量: 381.18346075
• SMILES: S(=O)(=O)(N1C[C@@H]2N(C[C@H](C1)CC2)CCC(=O)Nc1cnccc1)N(C)C
• Canonical SMILES: O=C(Nc1cccnc1)CCN1C[C@H]2CC[C@@H]1CN(C2)S(=O)(=O)N(C)C
• InChI: InChI=1S/C17H27N5O3S/c1-20(2)26(24,25)22-12-14-5-6-16(13-22)21(11-14)9-7-17(23)19-15-4-3-8-18-10-15/h3-4,8,10,14,16H,5-7,9,11-13H2,1-2H3,(H,19,23)/t14-,16-/m1/s1
• InChIKey: VUNIHTKMOUOEKO-GDBMZVCRSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(1R,5R)-3-(dimethylsulfamoyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]-N-(pyridin-3-yl)propanamide
• IUPAC传统名: 3-[(1R,5R)-3-(dimethylsulfamoyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]-N-(pyridin-3-yl)propanamide
• 别名: 3-{(1R*,5R*)-3-[(dimethylamino)sulfonyl]-3,6-diazabicyclo[3.2.2]non-6-yl}-N-pyridin-3-ylpropanamide

理论计算性质

JChem

• Acid pKa: 12.672902
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -3.0826516
• LogD (pH = 7.4): -1.3257041
• Log P: -0.7477684
• 摩尔折射率: 101.2043 cm^3
• 极化性: 39.668102 Å^3
• 极化表面积: 85.85 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.39
• LOG S: -2.96
• 极化表面积: 85.85 Å^2
• 可自由旋转的化学键: 4