N-[(3R,4S)-4-cyclopropyl-1-[(1-propyl-1H-imidazol-2-yl)methyl]pyrrolidin-3-yl]ethane-1-sulfonamide

• ChemBase编号: 529070
• 分子式: C16H28N4O2S
• 平均质量: 340.48412
• 单一同位素质量: 340.19329716
• SMILES: S(=O)(=O)(N[C@@H]1[C@@H](C2CC2)CN(C1)Cc1n(ccn1)CCC)CC
• Canonical SMILES: CCCn1ccnc1CN1C[C@@H]([C@H](C1)NS(=O)(=O)CC)C1CC1
• InChI: InChI=1S/C16H28N4O2S/c1-3-8-20-9-7-17-16(20)12-19-10-14(13-5-6-13)15(11-19)18-23(21,22)4-2/h7,9,13-15,18H,3-6,8,10-12H2,1-2H3/t14-,15+/m1/s1
• InChIKey: AJPBEIJTAPVYKA-CABCVRRESA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4S)-4-cyclopropyl-1-[(1-propyl-1H-imidazol-2-yl)methyl]pyrrolidin-3-yl]ethane-1-sulfonamide
• IUPAC传统名: N-[(3R,4S)-4-cyclopropyl-1-[(1-propylimidazol-2-yl)methyl]pyrrolidin-3-yl]ethanesulfonamide
• 别名: N-{(3R*,4S*)-4-cyclopropyl-1-[(1-propyl-1H-imidazol-2-yl)methyl]-3-pyrrolidinyl}ethanesulfonamide

理论计算性质

JChem

• Acid pKa: 10.560544
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.39134726
• LogD (pH = 7.4): 0.62202317
• Log P: 0.6936315
• 摩尔折射率: 91.2492 cm^3
• 极化性: 36.39443 Å^3
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.67
• LOG S: -2.1
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 7