3-(4-cyano-4-methylpiperidine-1-carbonyl)-N-[(3R)-pyrrolidin-3-yl]benzene-1-sulfonamide

• ChemBase编号: 356327
• 分子式: C18H24N4O3S
• 平均质量: 376.47316
• 单一同位素质量: 376.15691165
• SMILES: S(=O)(=O)(N[C@@H]1CCNC1)c1cc(C(=O)N2CCC(C#N)(CC2)C)ccc1
• Canonical SMILES: N#CC1(C)CCN(CC1)C(=O)c1cccc(c1)S(=O)(=O)N[C@H]1CNCC1
• InChI: InChI=1S/C18H24N4O3S/c1-18(13-19)6-9-22(10-7-18)17(23)14-3-2-4-16(11-14)26(24,25)21-15-5-8-20-12-15/h2-4,11,15,20-21H,5-10,12H2,1H3/t15-/m1/s1
• InChIKey: RGFSXDSLLLDQSV-OAHLLOKOSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-cyano-4-methylpiperidine-1-carbonyl)-N-[(3R)-pyrrolidin-3-yl]benzene-1-sulfonamide
• IUPAC传统名: 3-(4-cyano-4-methylpiperidine-1-carbonyl)-N-[(3R)-pyrrolidin-3-yl]benzenesulfonamide
• 别名: 3-[(4-cyano-4-methylpiperidin-1-yl)carbonyl]-N-[(3R)-pyrrolidin-3-yl]benzenesulfonamide

理论计算性质

JChem

• Acid pKa: 10.142729
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.8310585
• LogD (pH = 7.4): -1.9438871
• Log P: -0.1267801
• 摩尔折射率: 99.1376 cm^3
• 极化性: 38.642063 Å^3
• 极化表面积: 102.3 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: 5
• 质子供体: 2
• Log P: -0.23
• LOG S: -3.32
• 极化表面积: 102.3 Å^2
• 可自由旋转的化学键: 3