N-[(3R,4S)-1-[(3-cyanophenyl)methyl]-4-propylpyrrolidin-3-yl]methanesulfonamide

• ChemBase编号: 371482
• 分子式: C16H23N3O2S
• 平均质量: 321.43772
• 单一同位素质量: 321.15109799
• SMILES: S(=O)(=O)(N[C@@H]1[C@H](CN(C1)Cc1cc(C#N)ccc1)CCC)C
• Canonical SMILES: CCC[C@H]1CN(C[C@@H]1NS(=O)(=O)C)Cc1cccc(c1)C#N
• InChI: InChI=1S/C16H23N3O2S/c1-3-5-15-11-19(12-16(15)18-22(2,20)21)10-14-7-4-6-13(8-14)9-17/h4,6-8,15-16,18H,3,5,10-12H2,1-2H3/t15-,16-/m0/s1
• InChIKey: DTHDWAFCAOBFIH-HOTGVXAUSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4S)-1-[(3-cyanophenyl)methyl]-4-propylpyrrolidin-3-yl]methanesulfonamide
• IUPAC传统名: N-[(3R,4S)-1-[(3-cyanophenyl)methyl]-4-propylpyrrolidin-3-yl]methanesulfonamide
• 别名: N-[(3R*,4S*)-1-(3-cyanobenzyl)-4-propyl-3-pyrrolidinyl]methanesulfonamide

理论计算性质

JChem

• Acid pKa: 10.588302
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.5452694
• LogD (pH = 7.4): 1.1487286
• Log P: 1.6043031
• 摩尔折射率: 87.5019 cm^3
• 极化性: 34.837536 Å^3
• 极化表面积: 73.2 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: 4
• 质子供体: 1
• Log P: 1.73
• LOG S: -2.28
• 极化表面积: 73.2 Å^2
• 可自由旋转的化学键: 5