N-[(3R,4S)-4-cyclopropyl-1-[(1-ethyl-1H-1,2,4-triazol-5-yl)methyl]pyrrolidin-3-yl]butane-1-sulfonamide

• ChemBase编号: 523564
• 分子式: C16H29N5O2S
• 平均质量: 355.49876
• 单一同位素质量: 355.20419619
• SMILES: S(=O)(=O)(N[C@@H]1[C@@H](C2CC2)CN(Cc2ncnn2CC)C1)CCCC
• Canonical SMILES: CCCCS(=O)(=O)N[C@H]1CN(C[C@@H]1C1CC1)Cc1ncnn1CC
• InChI: InChI=1S/C16H29N5O2S/c1-3-5-8-24(22,23)19-15-10-20(9-14(15)13-6-7-13)11-16-17-12-18-21(16)4-2/h12-15,19H,3-11H2,1-2H3/t14-,15+/m1/s1
• InChIKey: FLJPRJAUWBQDOA-CABCVRRESA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4S)-4-cyclopropyl-1-[(1-ethyl-1H-1,2,4-triazol-5-yl)methyl]pyrrolidin-3-yl]butane-1-sulfonamide
• IUPAC传统名: N-[(3R,4S)-4-cyclopropyl-1-[(2-ethyl-1,2,4-triazol-3-yl)methyl]pyrrolidin-3-yl]butane-1-sulfonamide
• 别名: N-{(3R*,4S*)-4-cyclopropyl-1-[(1-ethyl-1H-1,2,4-triazol-5-yl)methyl]-3-pyrrolidinyl}-1-butanesulfonamide

理论计算性质

JChem

• Acid pKa: 10.249995
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.035144113
• LogD (pH = 7.4): 0.74971294
• Log P: 0.77433455
• 摩尔折射率: 106.0762 cm^3
• 极化性: 37.365215 Å^3
• 极化表面积: 80.12 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: 5
• 质子供体: 1
• Log P: 1.72
• LOG S: -2.25
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 8