N-cyclopentyl-3-[(1S,6R)-3,9-diazabicyclo[4.2.1]nonane-3-carbonyl]benzene-1-sulfonamide

• ChemBase编号: 518541
• 分子式: C19H27N3O3S
• 平均质量: 377.50098
• 单一同位素质量: 377.17731274
• SMILES: S(=O)(=O)(NC1CCCC1)c1cc(C(=O)N2C[C@H]3N[C@@H](CC2)CC3)ccc1
• Canonical SMILES: O=C(c1cccc(c1)S(=O)(=O)NC1CCCC1)N1CC[C@@H]2N[C@H](C1)CC2
• InChI: InChI=1S/C19H27N3O3S/c23-19(22-11-10-15-8-9-17(13-22)20-15)14-4-3-7-18(12-14)26(24,25)21-16-5-1-2-6-16/h3-4,7,12,15-17,20-21H,1-2,5-6,8-11,13H2/t15-,17+/m1/s1
• InChIKey: ZNHYTAFQIHCRQH-WBVHZDCISA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopentyl-3-[(1S,6R)-3,9-diazabicyclo[4.2.1]nonane-3-carbonyl]benzene-1-sulfonamide
• IUPAC传统名: N-cyclopentyl-3-[(1S,6R)-3,9-diazabicyclo[4.2.1]nonane-3-carbonyl]benzenesulfonamide
• 别名: N-cyclopentyl-3-[(1S*,6R*)-3,9-diazabicyclo[4.2.1]non-3-ylcarbonyl]benzenesulfonamide

理论计算性质

JChem

• Acid pKa: 9.799801
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.7287184
• LogD (pH = 7.4): -1.3346114
• Log P: 0.6296485
• 摩尔折射率: 100.8998 cm^3
• 极化性: 39.888443 Å^3
• 极化表面积: 78.51 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.35
• LOG S: -3.1
• 极化表面积: 78.51 Å^2
• 可自由旋转的化学键: 3