1-(4-{[(3R,4S)-3-amino-4-cyclopropylpyrrolidin-1-yl]sulfonyl}phenyl)-3-methylurea

• ChemBase编号: 588065
• 分子式: C15H22N4O3S
• 平均质量: 338.42518
• 单一同位素质量: 338.14126158
• SMILES: S(=O)(=O)(N1C[C@H](C2CC2)[C@H](C1)N)c1ccc(NC(=O)NC)cc1
• Canonical SMILES: CNC(=O)Nc1ccc(cc1)S(=O)(=O)N1C[C@@H]([C@H](C1)N)C1CC1
• InChI: InChI=1S/C15H22N4O3S/c1-17-15(20)18-11-4-6-12(7-5-11)23(21,22)19-8-13(10-2-3-10)14(16)9-19/h4-7,10,13-14H,2-3,8-9,16H2,1H3,(H2,17,18,20)/t13-,14+/m1/s1
• InChIKey: SEORZSUVHCKATQ-KGLIPLIRSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-{[(3R,4S)-3-amino-4-cyclopropylpyrrolidin-1-yl]sulfonyl}phenyl)-3-methylurea
• IUPAC传统名: 1-{4-[(3R,4S)-3-amino-4-cyclopropylpyrrolidin-1-ylsulfonyl]phenyl}-3-methylurea
• 别名: N-(4-{[(3R*,4S*)-3-amino-4-cyclopropylpyrrolidin-1-yl]sulfonyl}phenyl)-N'-methylurea

理论计算性质

JChem

• Acid pKa: 12.720675
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -2.9226654
• LogD (pH = 7.4): -1.895803
• Log P: 0.05287309
• 摩尔折射率: 88.7259 cm^3
• 极化性: 34.61762 Å^3
• 极化表面积: 104.53 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 1.23
• LOG S: -2.72
• 极化表面积: 104.53 Å^2
• 可自由旋转的化学键: 3