3-[(1R,5R)-3-(dimethylsulfamoyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]-N-(furan-2-ylmethyl)propanamide

• ChemBase编号: 417475
• 分子式: C17H28N4O4S
• 平均质量: 384.49362
• 单一同位素质量: 384.1831264
• SMILES: S(=O)(=O)(N1C[C@@H]2N(C[C@H](C1)CC2)CCC(=O)NCc1occc1)N(C)C
• Canonical SMILES: O=C(NCc1ccco1)CCN1C[C@H]2CC[C@@H]1CN(C2)S(=O)(=O)N(C)C
• InChI: InChI=1S/C17H28N4O4S/c1-19(2)26(23,24)21-12-14-5-6-15(13-21)20(11-14)8-7-17(22)18-10-16-4-3-9-25-16/h3-4,9,14-15H,5-8,10-13H2,1-2H3,(H,18,22)/t14-,15-/m1/s1
• InChIKey: KMXPMPSEHPNYHX-HUUCEWRRSA-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-(furan-2-ylmethyl)propanamide
• IUPAC传统名: 3-[(1R,5R)-3-(dimethylsulfamoyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]-N-(furan-2-ylmethyl)propanamide
• 别名: 3-{(1R*,5R*)-3-[(dimethylamino)sulfonyl]-3,6-diazabicyclo[3.2.2]non-6-yl}-N-(2-furylmethyl)propanamide

理论计算性质

JChem

• Acid pKa: 13.436541
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.1641698
• LogD (pH = 7.4): -1.4089826
• Log P: -0.76294464
• 摩尔折射率: 98.8063 cm^3
• 极化性: 39.30745 Å^3
• 极化表面积: 86.1 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.75
• LOG S: -2.67
• 极化表面积: 86.1 Å^2
• 可自由旋转的化学键: 5