N-[(3R,4S)-4-propyl-1-[2-(pyridin-2-yl)ethyl]pyrrolidin-3-yl]propane-1-sulfonamide

• ChemBase编号: 544683
• 分子式: C17H29N3O2S
• 平均质量: 339.49606
• 单一同位素质量: 339.19804818
• SMILES: S(=O)(=O)(N[C@@H]1[C@H](CN(C1)CCc1ncccc1)CCC)CCC
• Canonical SMILES: CCC[C@H]1CN(C[C@@H]1NS(=O)(=O)CCC)CCc1ccccn1
• InChI: InChI=1S/C17H29N3O2S/c1-3-7-15-13-20(11-9-16-8-5-6-10-18-16)14-17(15)19-23(21,22)12-4-2/h5-6,8,10,15,17,19H,3-4,7,9,11-14H2,1-2H3/t15-,17-/m0/s1
• InChIKey: IMQIFXNIVBUJOM-RDJZCZTQSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4S)-4-propyl-1-[2-(pyridin-2-yl)ethyl]pyrrolidin-3-yl]propane-1-sulfonamide
• IUPAC传统名: N-[(3R,4S)-4-propyl-1-[2-(pyridin-2-yl)ethyl]pyrrolidin-3-yl]propane-1-sulfonamide
• 别名: N-{(3R*,4S*)-4-propyl-1-[2-(2-pyridinyl)ethyl]-3-pyrrolidinyl}-1-propanesulfonamide

理论计算性质

JChem

• Acid pKa: 10.512823
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.6001923
• LogD (pH = 7.4): 1.1686425
• Log P: 1.8805387
• 摩尔折射率: 93.197 cm^3
• 极化性: 37.558098 Å^3
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.33
• LOG S: -1.36
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 8