N-[(3S,4R)-1-[5-(1H-imidazol-1-ylmethyl)furan-2-carbonyl]-4-propylpyrrolidin-3-yl]methanesulfonamide

• ChemBase编号: 347065
• 分子式: C17H24N4O4S
• 平均质量: 380.46186
• 单一同位素质量: 380.15182627
• SMILES: N1(C(=O)c2oc(cc2)Cn2cncc2)C[C@@H](NS(=O)(=O)C)[C@@H](C1)CCC
• Canonical SMILES: CCC[C@@H]1CN(C[C@H]1NS(=O)(=O)C)C(=O)c1ccc(o1)Cn1ccnc1
• InChI: InChI=1S/C17H24N4O4S/c1-3-4-13-9-21(11-15(13)19-26(2,23)24)17(22)16-6-5-14(25-16)10-20-8-7-18-12-20/h5-8,12-13,15,19H,3-4,9-11H2,1-2H3/t13-,15-/m1/s1
• InChIKey: UYDGUZBWBIUUKZ-UKRRQHHQSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S,4R)-1-[5-(1H-imidazol-1-ylmethyl)furan-2-carbonyl]-4-propylpyrrolidin-3-yl]methanesulfonamide
• IUPAC传统名: N-[(3S,4R)-1-[5-(imidazol-1-ylmethyl)furan-2-carbonyl]-4-propylpyrrolidin-3-yl]methanesulfonamide
• 别名: N-{(3S*,4R*)-1-[5-(1H-imidazol-1-ylmethyl)-2-furoyl]-4-propylpyrrolidin-3-yl}methanesulfonamide

理论计算性质

JChem

• 极化表面积: 97.44 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 10.532488
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.6114499
• LogD (pH = 7.4): -0.14714499
• Log P: -0.08527047
• 摩尔折射率: 96.8419 cm^3
• 极化性: 37.620464 Å^3

Provided by Chembridge

• 极化表面积: 97.44 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 5
• 质子供体: 1
• Log P: 0.14
• LOG S: -3.4