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

• ChemBase编号: 724902
• 分子式: C16H28N4O3S
• 平均质量: 356.48352
• 单一同位素质量: 356.18821178
• SMILES: S(=O)(=O)(N[C@@H]1[C@@H](C2CC2)CN(C1)Cc1n(ccn1)CCOC)CC
• Canonical SMILES: COCCn1ccnc1CN1C[C@@H]([C@H](C1)NS(=O)(=O)CC)C1CC1
• InChI: InChI=1S/C16H28N4O3S/c1-3-24(21,22)18-15-11-19(10-14(15)13-4-5-13)12-16-17-6-7-20(16)8-9-23-2/h6-7,13-15,18H,3-5,8-12H2,1-2H3/t14-,15+/m1/s1
• InChIKey: HBIGYDVPSOXJTK-CABCVRRESA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.560481
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.2536473
• LogD (pH = 7.4): -0.29387304
• Log P: -0.23267438
• 摩尔折射率: 93.0201 cm^3
• 极化性: 37.11176 Å^3
• 极化表面积: 76.46 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: 0.62
• LOG S: -1.32
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 8